C19H21N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TTHS
FormulaC19H21N3O2S
IUPAC InChI Key
DROBTOVLHGQVGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N3O2S/c1-24-18(23)16-9-5-6-10-17(16)20-19(25)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccccc1/N=C(/N1CCN(CC1)c1ccccc1)\S
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937121
ChEMBL ID 1550665
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time2:40:04 (hh:mm:ss)

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