N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea | C14H13N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ABIT
FormulaC14H13N3O2S
IUPAC InChI Key
VJPFOXARDAFIMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O2S/c1-19-12-8-7-11(9-15-12)16-14(20)17-13(18)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,20)
IUPAC Name
N-[(6-methoxypyridin-3-yl)carbamothioyl]benzamide
Common NameN-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea
Canonical SMILES (Daylight)
CO[C]1=CC=C(C=[N]=1)NC(=S)NC(=O)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247990
ChemSpider ID742493
ChEMBL ID 1572130
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 16:04:44 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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