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Showing NP-Card for but-2-enimidothioic acid (NP0227895)

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Record Information
Version2.0
Created at2022-09-06 07:22:24 UTC
Updated at2022-09-06 07:22:24 UTC
NP-MRD IDNP0227895
Secondary Accession NumbersNone
Natural Product Identification
Common Namebut-2-enimidothioic acid
DescriptionBut-2-enimidothioic acid belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups. but-2-enimidothioic acid is found in Streptomyces sioyaensis. But-2-enimidothioic acid is a very weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0227895 (but-2-enimidothioic acid)


  Mrv1533004191517302D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0227895 (but-2-enimidothioic acid)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.2718   -0.1129   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.5297    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    0.1571   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.1691    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.6025   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.4914    1.0574 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -0.8230   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.0744    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.9164   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.4142    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    1.0588   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.2316   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.6483   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for NP0227895 (but-2-enimidothioic acid)


  Mrv1533004191517302D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)

> <INCHI_KEY>
CZHWGVWPNCAWOR-UHFFFAOYSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029920403

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.113200802671837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-2-enethioamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.002509258

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.258225446075208

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
32.778

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
but-2-enethioamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0227895 (but-2-enimidothioic acid)

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PDB for NP0227895 (but-2-enimidothioic acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000  -2.667   0.000  0.00  0.00           S+0
HETATM    6  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0227895 (but-2-enimidothioic acid)
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SMILES for NP0227895 (but-2-enimidothioic acid)
CC=CC(N)=S
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INCHI for NP0227895 (but-2-enimidothioic acid)
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)
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View in JSmol
Synonyms
ValueSource
But-2-enimidothioateGenerator
Chemical FormulaC4H7NS
Average Mass101.1700 Da
Monoisotopic Mass101.02992 Da
IUPAC Namebut-2-enethioamide
Traditional Namebut-2-enethioamide
CAS Registry NumberNot Available
SMILES
CC=CC(N)=S
InChI Identifier
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)
InChI KeyCZHWGVWPNCAWOR-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
Streptomyces sioyaensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioamides  
Sub ClassNot Available
Direct ParentThioamides  
Alternative Parents
Substituents
  • Thioamide
    • 

  • Thiocarboxylic acid amide
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Thiocarbonyl group
    • 

  • 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
logP0.67ALOGPS
logP1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.78 m³·mol⁻¹ChemAxon
Polarizability11.11 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 Compound53748184  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]