2-{[(4-Fluorophenyl)carbamothioyl]amino-4,5-dimethyl-3-thiophenecarboxamide | C14H14FN3OS2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CLQI
FormulaC14H14FN3OS2
IUPAC InChI Key
JOOGTKXESXSLHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14FN3OS2/c1-7-8(2)21-13(11(7)12(16)19)18-14(20)17-10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H2,16,19)(H2,17,18,20)
IUPAC Name
Common Name2-{[(4-Fluorophenyl)carbamothioyl]amino-4,5-dimethyl-3-thiophenecarboxamide
Canonical SMILES (Daylight)
S/C(=N/c1c(c(c(s1)C)C)C(=O)N)/Nc1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326364
ChemSpider ID593379
ChEMBL ID 1494694
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 4:48:12 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation