C15H21N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4C5O
FormulaC15H21N3O3S
IUPAC InChI Key
CJYUHGVORHXDDH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N3O3S/c1-21-14(20)12-2-4-13(5-3-12)16-15(22)18-8-6-17(7-9-18)10-11-19/h2-5,19H,6-11H2,1H3,(H,16,22)
IUPAC Name
methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
Common Name
Canonical SMILES (Daylight)
OCCN1CCN(CC1)C(=S)Nc1ccc(cc1)C(=O)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719549
ChEMBL ID 1332516
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:34:05 (hh:mm:ss)

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