(5E)-3-Benzyl-5-(3-pyridinylmethylene)-2-thioxo-4-imidazolidinone | C16H12N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NT5U
FormulaC16H12N3OS
IUPAC InChI Key
IBECRJIXEZHMKB-NTEUORMPSA-N
IUPAC InChI
InChI=1S/C16H13N3OS/c20-15-14(9-13-7-4-8-17-10-13)18-16(21)19(15)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,21)/b14-9+
IUPAC Name
Common Name(5E)-3-Benzyl-5-(3-pyridinylmethylene)-2-thioxo-4-imidazolidinone
Canonical SMILES (Daylight)
S=C1N/C(=C/c2cccnc2)/C(=O)N1Cc1ccccc1
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID301990
ChemSpider ID58978526
ChEMBL ID 3605376
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time34 days, 22:59:59 (hh:mm:ss)

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