[(4-chlorophenyl)methyl-λ4-sulfanylidene]methanediamine | C8H9ClN2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8ZUG
FormulaC8H9ClN2S
IUPAC InChI Key
OZOXTPQELSRFLV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5,10-11H2
IUPAC Name
[amino-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
Common Name[(4-chlorophenyl)methyl-λ4-sulfanylidene]methanediamine
Canonical SMILES (Daylight)
Clc1ccc(cc1)CS[C+](=[NH2])N
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID26222
ChemSpider ID21492115
ChEMBL ID 1229096
Visibility Public
Molecule Tags

Format

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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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 Time11:35:04 (hh:mm:ss)

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