C18H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2GDS
FormulaC18H17N3O2S
IUPAC InChI Key
IIVGRAAUTXJXOA-VAWYXSNFSA-N
IUPAC InChI
InChI=1S/C18H17N3O2S/c1-13-7-5-6-10-15(13)17(23)20-21-18(24)19-16(22)12-11-14-8-3-2-4-9-14/h2-12H,1H3,(H,20,23)(H2,19,21,22,24)/b12-11+
IUPAC Name
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
Common Name
Canonical SMILES (Daylight)
S=C(NC(=O)/C=C/c1ccccc1)NNC(=O)c1ccccc1C
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID848756
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:24:10 (hh:mm:ss)

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