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Showing NP-Card for 2-Methyl-5-(methylthio)pyrazine (NP0338175)

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Record Information
Version2.0
Created at2024-09-11 14:11:23 UTC
Updated at2024-09-11 14:11:23 UTC
NP-MRD IDNP0338175
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-5-(methylthio)pyrazine
Description2-Methyl-5-(methylthio)pyrazine, also known as CTOP or 2-methylthio-6-methylpyrazine, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Methyl-5-(methylthio)pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338175 (2-Methyl-5-(methylthio)pyrazine)


  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0338175 (2-Methyl-5-(methylthio)pyrazine)

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3D SDF for NP0338175 (2-Methyl-5-(methylthio)pyrazine)

  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1=NC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3

> <INCHI_KEY>
DNBQBSWEJGAAIY-UHFFFAOYSA-N

> <FORMULA>
C6H8N2S

> <MOLECULAR_WEIGHT>
140.206

> <EXACT_MASS>
140.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.886216723467058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(methylsulfanyl)pyrazine

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.8919457993333332

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8208542814411393

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
39.4081

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(methylsulfanyl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338175 (2-Methyl-5-(methylthio)pyrazine)
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PDB for NP0338175 (2-Methyl-5-(methylthio)pyrazine)
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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    5    8                                                       
CONECT    4    6    7                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4    8    9                                                  
CONECT    7    4    5                                                       
CONECT    8    3    6                                                       
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0338175 (2-Methyl-5-(methylthio)pyrazine)
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SMILES for NP0338175 (2-Methyl-5-(methylthio)pyrazine)
CSC1=NC=C(C)N=C1
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INCHI for NP0338175 (2-Methyl-5-(methylthio)pyrazine)
InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3
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Synonyms
ValueSource
2-Methyl-6-(methylsulfanyl)pyrazineHMDB
2-Methylthio-6-methylpyrazineHMDB
CTOPHMDB
Ctop-NH2HMDB
CtopaHMDB
Cys(2)-tyr(3)-orn(5)-pen(7)-amideHMDB
Phe-cycl(cys-tyr-TRP-orn-THR-pen)THR-NH2HMDB
2-Methyl-5-(methylsulphanyl)pyrazineGenerator
Chemical FormulaC6H8N2S
Average Mass140.2060 Da
Monoisotopic Mass140.04082 Da
IUPAC Name2-methyl-5-(methylsulfanyl)pyrazine
Traditional Name2-methyl-5-(methylsulfanyl)pyrazine
CAS Registry NumberNot Available
SMILES
CSC1=NC=C(C)N=C1
InChI Identifier
InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3
InChI KeyDNBQBSWEJGAAIY-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 aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassAryl thioethers  
Direct ParentAryl thioethers  
Alternative Parents
Substituents
  • Aryl thioether
    • 

  • Alkylarylthioether
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.55ALOGPS
logP0.89ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.41 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040060  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019747  
KNApSAcK IDNot Available
Chemspider ID460292  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528143  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available