N-Ethyl-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine1,1-dioxide | C8H10N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q1UO
FormulaC8H10N4O2S
IUPAC InChI Key
YIDSIIRHKROHNP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H11N4O2S/c1-2-10-8-11-6-3-4-9-5-7(6)15(13,14)12-8/h4-5H,2-3H2,1H3,(H2,10,11,12)
IUPAC Name
N-ethyl-1,1-dioxo-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
Common NameN-Ethyl-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine1,1-dioxide
Canonical SMILES (Daylight)
CCNC1=NS(=O)(=O)C2=[CH]=[N]=CC=C2N1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73757
ChemSpider ID8879765
ChEMBL ID 177026
Visibility Public
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1H NMR Spectrum

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Processing Information

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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
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Current Processing StateCompleted
Total Processing Time10:52:53 (hh:mm:ss)

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