N-(4-Chlorophenyl)-4-methyl-1-piperazinecarbothioamide | C12H16ClN3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B3OX
FormulaC12H16ClN3S
IUPAC InChI Key
FSEKXQJZLXEYGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16ClN3S/c1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,17)
IUPAC Name
Common NameN-(4-Chlorophenyl)-4-methyl-1-piperazinecarbothioamide
Canonical SMILES (Daylight)
CN1CCN(CC1)/C(=N/c1ccc(cc1)Cl)/S
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248130
ChemSpider ID734389
ChEMBL ID 1577403
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 6:59:01 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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