C19H18N4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R6R6
FormulaC19H18N4S2
IUPAC InChI Key
YPQBOCSPIAETRQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N4S2/c24-18(20-11-14-7-3-1-4-8-14)16-17(23-13-22-16)19(25)21-12-15-9-5-2-6-10-15/h1-10,13,22H,11-12H2,(H,20,24)(H,21,25)
IUPAC Name
N,N'-bis(phenylmethyl)-1H-imidazole-4,5-dicarbothioamide
Common Name
Canonical SMILES (Daylight)
S=C(C1=[C](=[N]=CN1)C(=S)NCc1ccccc1)NCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741553
ChEMBL ID 1976116
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:34:02 (hh:mm:ss)

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