(2E)-N-Butyl-2-[(6-methyl-2-pyridinyl)methylene]hydrazinecarbothioamide | C12H18N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TMOO
FormulaC12H18N4S
IUPAC InChI Key
ZIBHAWZAOBJNEG-NTEUORMPSA-N
IUPAC InChI
InChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17)/b14-9+
IUPAC Name
1-butyl-3-[(6-methylpyridin-2-yl)methylideneamino]thiourea
Common Name(2E)-N-Butyl-2-[(6-methyl-2-pyridinyl)methylene]hydrazinecarbothioamide
Canonical SMILES (Daylight)
CCCCNC(=S)N/N=C/[C]1=CC=CC(=[N]=1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335295
ChemSpider ID7832764
ChEMBL ID 1969562
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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:15:11 (hh:mm:ss)

ATB Pipeline Setting

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