Oxamyl | C7H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)09TL
FormulaC7H13N3O3S
IUPAC InChI Key
KZAUOCCYDRDERY-UITAMQMPSA-N
IUPAC InChI
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-
IUPAC Name
[(2-dimethylamino-1-methylsulfanyl-2-oxoethylidene)amino] N-methylcarbamate
Common NameOxamyl
Canonical SMILES (Daylight)
CNC(=O)O/N=C(/C(=O)N(C)C)\SC
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID1960759
ChemSpider ID7869433
ChEMBL ID 2140710
Visibility Public
Molecule Tags amide oxime SAMPL1 thioether

Format

Molecular Dynamics (MD) 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) 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 Time2:22:25 (hh:mm:ss)

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