N,N-Dimethyl-N'-(4-nitro-1,1-dioxido-2,5-dihydro-3-thiophenyl)-1,4-benzenediamine | C12H15N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2JS6
FormulaC12H15N3O4S
IUPAC InChI Key
OHWVTHZEJBUEKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N3O4S/c1-14(2)10-5-3-9(4-6-10)13-11-7-20(18,19)8-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3
IUPAC Name
N',N'-dimethyl-N-(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)benzene-1,4-diamine
Common NameN,N-Dimethyl-N'-(4-nitro-1,1-dioxido-2,5-dihydro-3-thiophenyl)-1,4-benzenediamine
Canonical SMILES (Daylight)
CN(C)c1ccc(cc1)NC1=C(N(=O)=O)CS(=O)(=O)C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329298
ChemSpider ID694725
ChEMBL ID 1586196
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:23:29 (hh:mm:ss)

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