5-[(2-Methoxy-5-nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine | C10H10N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5J12
FormulaC10H10N4O3S2
IUPAC InChI Key
GYXBODIEJGPIKQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H10N4O3S2/c1-17-8-3-2-7(14(15)16)4-6(8)5-18-10-13-12-9(11)19-10/h2-4H,5H2,1H3,(H2,11,12)
IUPAC Name
5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
Common Name5-[(2-Methoxy-5-nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
Canonical SMILES (Daylight)
COc1ccc(cc1CSc1nnc(s1)N)[N+](=O)[O-]
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141737
ChemSpider ID4186581
ChEMBL ID 122003
Visibility Public
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1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time4 days, 15:20:27 (hh:mm:ss)

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