C16H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MXFY
FormulaC16H20N4O2S
IUPAC InChI Key
QCTFIPXPNUSWCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N4O2S/c1-12-14(17-16(23)19-8-10-22-11-9-19)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,23)
IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide
Common Name
Canonical SMILES (Daylight)
S=C(N1CCOCC1)Nc1c(C)n(n(c1=O)c1ccccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713676
ChEMBL ID 597660
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:34:11 (hh:mm:ss)

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