{[1-(4-isopropylphenyl)-1H-imidazol-2-yl]thioaceticacid | C14H16N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DX6U
FormulaC14H16N2O2S
IUPAC InChI Key
BISBJPXIHSROEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-7,10H,8-9H2,1-2H3,(H,17,18)
IUPAC Name
Common Name{[1-(4-isopropylphenyl)-1H-imidazol-2-yl]thioaceticacid
Canonical SMILES (Daylight)
OC(=O)CSC1=[N]=CCN1c1ccc(cc1)C(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329344
ChemSpider ID4143155
ChEMBL ID 1587235
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:02:29 (hh:mm:ss)

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