5-Isobutyl-3-methyl-2-(methylthio)pyrazine | C10H16N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PQZW
FormulaC10H16N2S
IUPAC InChI Key
OYANNTFZVSVJHE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H16N2S/c1-7(2)5-9-6-11-10(13-4)8(3)12-9/h6-7H,5H2,1-4H3
IUPAC Name
3-methyl-5-(2-methylpropyl)-2-methylsulfanylpyrazine
Common Name5-Isobutyl-3-methyl-2-(methylthio)pyrazine
Canonical SMILES (Daylight)
CSC1=[N]=[CH]=[C](=[N]=C1C)CC(C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141348
ChemSpider ID460285
ChEMBL ID 96465
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time4 days, 16:28:42 (hh:mm:ss)

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