C19H21N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JH3D
FormulaC19H21N3S
IUPAC InChI Key
JIODEUBRLZTWKM-UZYVYHOESA-N
IUPAC InChI
InChI=1S/C19H21N3S/c1-14-7-6-10-16(13-14)20-19(23)22-21-18-12-5-3-9-15-8-2-4-11-17(15)18/h2,4,6-8,10-11,13H,3,5,9,12H2,1H3,(H2,20,22,23)/b21-18-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(Nc1cccc(c1)C)N/N=C\1/CCCCc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824602
ChEMBL ID 3213220
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:34:23 (hh:mm:ss)

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