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Showing NP-Card for n-(sec-butyl)carbamimidothioic acid (NP0225425)

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Record Information
Version1.0
Created at2022-09-06 04:08:39 UTC
Updated at2022-09-06 04:08:40 UTC
NP-MRD IDNP0225425
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(sec-butyl)carbamimidothioic acid
DescriptionN-(butan-2-yl)carbamimidothioic acid belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. n-(sec-butyl)carbamimidothioic acid is found in Putranjiva roxburghii. N-(butan-2-yl)carbamimidothioic acid is a very weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0225425 (n-(sec-butyl)carbamimidothioic acid)


  Mrv1533004261504382D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0225425 (n-(sec-butyl)carbamimidothioic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.3166    1.8906   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.3875   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.3219    0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7899   -1.8242    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.0091    0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.2989   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.0356   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.0418   -1.5782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.3146   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.2690   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    2.2472    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.0991   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1102   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.0923    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -2.3464    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -2.0170   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -2.2279    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    0.4681    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.8512    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.4936   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for NP0225425 (n-(sec-butyl)carbamimidothioic acid)


  Mrv1533004261504382D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)NC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)

> <INCHI_KEY>
WFDOLCYFWRFQEG-UHFFFAOYSA-N

> <FORMULA>
C5H12N2S

> <MOLECULAR_WEIGHT>
132.23

> <EXACT_MASS>
132.072119568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.920370786891727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(butan-2-yl)thiourea

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.0456171626666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.405554381102682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.697951611813703

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
39.7216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiourea, (1-methylpropyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0225425 (n-(sec-butyl)carbamimidothioic acid)

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PDB for NP0225425 (n-(sec-butyl)carbamimidothioic acid)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       6.311   2.104   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0225425 (n-(sec-butyl)carbamimidothioic acid)
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SMILES for NP0225425 (n-(sec-butyl)carbamimidothioic acid)
CCC(C)NC(N)=S
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INCHI for NP0225425 (n-(sec-butyl)carbamimidothioic acid)
InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
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Synonyms
ValueSource
N-(Butan-2-yl)carbamimidothioateGenerator
Chemical FormulaC5H12N2S
Average Mass132.2300 Da
Monoisotopic Mass132.07212 Da
IUPAC Name(butan-2-yl)thiourea
Traditional Namethiourea, (1-methylpropyl)-
CAS Registry NumberNot Available
SMILES
CCC(C)NC(N)=S
InChI Identifier
InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChI KeyWFDOLCYFWRFQEG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Drypetes roxburghiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioureas  
Sub ClassNot Available
Direct ParentThioureas  
Alternative Parents
Substituents
  • Thiourea
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.83ALOGPS
logP1.05ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.72 m³·mol⁻¹ChemAxon
Polarizability14.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3346206  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]