C14H12ClFN4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SKIX
FormulaC14H12ClFN4OS
IUPAC InChI Key
XTSNUWWXPIXROM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13ClFN4OS/c1-7-5-8(2)18-13(17-7)20-14(22)19-12(21)10-4-3-9(15)6-11(10)16/h3-4,6H,5H2,1-2H3,(H2,19,20,21,22)
IUPAC Name
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2-fluorobenzamide
Common Name
Canonical SMILES (Daylight)
S=C(N[C]1=[N]=C(C)C=[C](=[N]=1)C)NC(=O)c1ccc(cc1F)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274480
ChEMBL ID 465692
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:07:08 (hh:mm:ss)

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