C17H21N3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)60WN
FormulaC17H21N3S2
IUPAC InChI Key
LWMUKSLYFIPUDO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N3S2/c1-19-9-11-20(12-10-19)13-15-7-8-16(22-15)17(21)18-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,18,21)
IUPAC Name
5-[(4-methylpiperazin-1-yl)methyl]-N-phenylthiophene-2-carbothioamide
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)Cc1ccc(s1)C(=S)Nc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741566
ChEMBL ID 1976474
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:28:22 (hh:mm:ss)

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