1-[(3S)-1,1-Dioxidotetrahydro-3-thiophenyl]-3-(2-methoxyphenyl)urea | C12H16N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AMK1
FormulaC12H16N2O4S
IUPAC InChI Key
UTZNNQFNPUTNIX-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H16N2O4S/c1-18-11-5-3-2-4-10(11)14-12(15)13-9-6-7-19(16,17)8-9/h2-5,9H,6-8H2,1H3,(H2,13,14,15)/t9-/m0/s1
IUPAC Name
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
Common Name1-[(3S)-1,1-Dioxidotetrahydro-3-thiophenyl]-3-(2-methoxyphenyl)urea
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)N[C@@H]1CS(=O)(=O)CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323772
ChemSpider ID5615291
ChEMBL ID 1418258
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:54:12 (hh:mm:ss)

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