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Showing NP-Card for Pyrazinemethanethiol (NP0337150)

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Record Information
Version2.0
Created at2024-09-11 09:31:53 UTC
Updated at2024-09-11 09:31:53 UTC
NP-MRD IDNP0337150
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyrazinemethanethiol
DescriptionPyrazinemethanethiol belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazinemethanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrazinemethanethiol is a meaty and roasted in sugar syrup tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337150 (Pyrazinemethanethiol)


  Mrv0541 05061308552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for NP0337150 (Pyrazinemethanethiol)

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3D SDF for NP0337150 (Pyrazinemethanethiol)

  Mrv0541 05061308552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SCC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2

> <INCHI_KEY>
VQFGDOHENLRPFB-UHFFFAOYSA-N

> <FORMULA>
C5H6N2S

> <MOLECULAR_WEIGHT>
126.18

> <EXACT_MASS>
126.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.654657241298716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazin-2-ylmethanethiol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.10416344766666669

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74565138620839

> <JCHEM_PKA_STRONGEST_BASIC>
0.6593476371987201

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.164899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazinemethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337150 (Pyrazinemethanethiol)
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PDB for NP0337150 (Pyrazinemethanethiol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    3    4    7                                                  
CONECT    6    1    3                                                       
CONECT    7    2    5                                                       
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0337150 (Pyrazinemethanethiol)
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SMILES for NP0337150 (Pyrazinemethanethiol)
SCC1=CN=CC=N1
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INCHI for NP0337150 (Pyrazinemethanethiol)
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
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Synonyms
ValueSource
2-(Mercaptomethyl)pyrazineHMDB
2-Mercaptomethyl-pyrazineHMDB
2-MercaptomethylpyrazineHMDB
2-PyrazinemethanethiolHMDB
Pyrazinylmethyl mercaptanHMDB
Chemical FormulaC5H6N2S
Average Mass126.1800 Da
Monoisotopic Mass126.02517 Da
IUPAC Namepyrazin-2-ylmethanethiol
Traditional Namepyrazinemethanethiol
CAS Registry NumberNot Available
SMILES
SCC1=CN=CC=N1
InChI Identifier
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
InChI KeyVQFGDOHENLRPFB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Alkylthiol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.77ALOGPS
logP-0.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)0.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.16 m³·mol⁻¹ChemAxon
Polarizability12.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036186  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015040  
KNApSAcK IDNot Available
Chemspider ID55976  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62145  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available