(2E)-2-{4-[(2,6-Dichlorobenzyl)oxy]benzylidenehydrazinecarbothioamide | C15H13Cl2N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MICL
FormulaC15H13Cl2N3OS
IUPAC InChI Key
UJLOPLPXOKEVRL-UFWORHAWSA-N
IUPAC InChI
InChI=1S/C15H13Cl2N3OS/c16-13-2-1-3-14(17)12(13)9-21-11-6-4-10(5-7-11)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)/b19-8+
IUPAC Name
[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
Common Name(2E)-2-{4-[(2,6-Dichlorobenzyl)oxy]benzylidenehydrazinecarbothioamide
Canonical SMILES (Daylight)
NC(=S)N/N=C/c1ccc(cc1)OCc1c(Cl)cccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337956
ChemSpider ID5266089
ChEMBL ID 2094836
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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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) 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, 10:26:17 (hh:mm:ss)

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