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Showing NP-Card for 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine (NP0336976)

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Record Information
Version2.0
Created at2024-09-11 08:42:25 UTC
Updated at2024-09-11 08:42:25 UTC
NP-MRD IDNP0336976
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine
Description2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine 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. 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine is a moderately basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)


  Mrv0541 05061311342D          

 15 15  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
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3D MOL for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)

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3D SDF for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)

  Mrv0541 05061311342D          

 15 15  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCC1=C(C)N=C(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3

> <INCHI_KEY>
KGBPITFLJDEWLV-UHFFFAOYSA-N

> <FORMULA>
C12H20N2S

> <MOLECULAR_WEIGHT>
224.366

> <EXACT_MASS>
224.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41738671437253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.8547548043333324

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.067774461497821

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
66.5474

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)
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PDB for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]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      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.671   3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      14.671   6.930   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       6.668   6.930   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   15                                                       
CONECT    9    1   10   13                                                  
CONECT   10    2    9   14                                                  
CONECT   11    3   12   13                                                  
CONECT   12    7   11   14                                                  
CONECT   13    9   11                                                       
CONECT   14   10   12                                                       
CONECT   15    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)
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SMILES for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)
CSCCCCC1=C(C)N=C(C)C(C)=N1
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INCHI for NP0336976 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)
InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3
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Synonyms
ValueSource
2,3,5-Trimethyl-6-[4-(methylsulphanyl)butyl]pyrazineGenerator
Chemical FormulaC12H20N2S
Average Mass224.3660 Da
Monoisotopic Mass224.13472 Da
IUPAC Name2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine
Traditional Name2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine
CAS Registry NumberNot Available
SMILES
CSCCCCC1=C(C)N=C(C)C(C)=N1
InChI Identifier
InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3
InChI KeyKGBPITFLJDEWLV-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
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
logP3.25ALOGPS
logP1.85ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.55 m³·mol⁻¹ChemAxon
Polarizability27.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040005  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019687  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71328884  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available