(2E)-N-(3-Chlorophenyl)-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide | C14H13ClN4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)17Q4
FormulaC14H13ClN4S
IUPAC InChI Key
RGBMAOUXTOCALQ-VCHYOVAHSA-N
IUPAC InChI
InChI=1S/C14H14ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2,4-9H,3H2,1H3,(H2,17,19,20)/b18-10+
IUPAC Name
1-(3-chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
Common Name(2E)-N-(3-Chlorophenyl)-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide
Canonical SMILES (Daylight)
S=C(Nc1cccc(c1)Cl)N/N=C(/[C]1=CC=CC=[N]=1)\C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249435
ChemSpider ID4591817
ChEMBL ID 1630582
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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, 6:44:39 (hh:mm:ss)

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