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Showing NP-Card for (2e)-but-2-enimidothioic acid (NP0250669)

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Record Information
Version2.0
Created at2022-09-07 13:34:35 UTC
Updated at2022-09-07 13:34:35 UTC
NP-MRD IDNP0250669
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-but-2-enimidothioic acid
DescriptionTrans-3-methylthioacrylamide 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. (2e)-but-2-enimidothioic acid is found in Clinacanthus siamensis and Streptomyces sioyaensis. (2e)-but-2-enimidothioic acid was first documented in 2003 (PMID: 14646322). Based on a literature review very few articles have been published on trans-3-methylthioacrylamide (PMID: 26281555).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0250669 ((2e)-but-2-enimidothioic acid)


  Mrv1652309072215342D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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 NP0250669 ((2e)-but-2-enimidothioic acid)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1735    2.0412   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    1.2371   -0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    0.0473   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -1.1488   -0.4220 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.4053   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.3965   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.1429    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.2064    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.4389    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.4234   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.3030    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.5924    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.0925   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  6 10  1  0
  5  9  1  0
  4  8  1  0
  2  1  1  0
M  END
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3D SDF for NP0250669 ((2e)-but-2-enimidothioic acid)


  Mrv1652309072215342D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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>
NP0250669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+

> <INCHI_KEY>
CZHWGVWPNCAWOR-NSCUHMNNSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.006377452989165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enimidothioic acid

> <JCHEM_LOGP>
1.0871801163683164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.197717930756845

> <JCHEM_PKA_STRONGEST_BASIC>
11.617617222389933

> <JCHEM_POLAR_SURFACE_AREA>
23.85

> <JCHEM_REFRACTIVITY>
41.8507

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-but-2-enimidothioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0250669 ((2e)-but-2-enimidothioic acid)

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PDB for NP0250669 ((2e)-but-2-enimidothioic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         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  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+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 NP0250669 ((2e)-but-2-enimidothioic acid)
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SMILES for NP0250669 ((2e)-but-2-enimidothioic acid)
C\C=C\C(S)=N
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INCHI for NP0250669 ((2e)-but-2-enimidothioic acid)
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H7NS
Average Mass101.1700 Da
Monoisotopic Mass101.02992 Da
IUPAC Name(2E)-but-2-enimidothioic acid
Traditional Name(2E)-but-2-enimidothioic acid
CAS Registry NumberNot Available
SMILES
C\C=C\C(S)=N
InChI Identifier
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
InChI KeyCZHWGVWPNCAWOR-NSCUHMNNSA-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
Clinacanthus siamensisLOTUS Database
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
    • 

  • 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
logP1.09ChemAxon
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)11.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area23.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.85 m³·mol⁻¹ChemAxon
Polarizability11.01 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 IDC00032372  
Chemspider ID13649193  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15178436  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tuntiwachwuttikul P, Pootaeng-on Y, Pansa P, Srisanpang T, Taylor WC: Sulfur-containing compounds from Clinacanthus siamensis. Chem Pharm Bull (Tokyo). 2003 Dec;51(12):1423-5. doi: 10.1248/cpb.51.1423. [PubMed:14646322  ] 
  2. Chen MH, Wu YX, Dong B, Fan XY, Yu LY, Jiang W, Si SY: [Chemical constituents from culture of Streptomyces sp. CPCC 202950]. Zhongguo Zhong Yao Za Zhi. 2015 Apr;40(7):1320-4. [PubMed:26281555  ] 
  3. LOTUS database [Link]