C19H18N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FF5J
FormulaC19H18N4OS
IUPAC InChI Key
VSKCAZLQIJHPSC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N4OS/c1-13-6-7-15(14(2)11-13)21-18(24)12-25-19-9-8-17(22-23-19)16-5-3-4-10-20-16/h3-11H,12H2,1-2H3,(H,21,24)
IUPAC Name
N-(2,4-dimethylphenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1C)C)CS[C]1=CC=[C](=[N]=[N]=1)[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727211
ChEMBL ID 1493636
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:12:08 (hh:mm:ss)

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