C15H21N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X2W8
FormulaC15H21N5O2S
IUPAC InChI Key
HWXWBQQRUVJVQN-ATVHPVEESA-N
IUPAC InChI
InChI=1S/C15H21N5O2S/c1-3-22-15(21)20-10-8-19(9-11-20)14(23)18-17-12(2)13-6-4-5-7-16-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)/b17-12-
IUPAC Name
ethyl 4-[(1-pyridin-2-ylethylideneamino)carbamothioyl]piperazine-1-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)N1CCN(CC1)C(=S)N/N=C(\[C]1=CC=CC=[N]=1)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825331
ChEMBL ID 3251010
Visibility Public
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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time2:58:01 (hh:mm:ss)

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