1,1-Dimethyl-3-[(3Z)-4-(2-thienylmethyl)-5-thioxo-1,2,4-dithiazolidin-3-ylidene]thiourea | C10H11N3S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z6HH
FormulaC10H11N3S5
IUPAC InChI Key
OPALQZRLQUAKIG-LUAWRHEFSA-N
IUPAC InChI
InChI=1S/C10H11N3S5/c1-12(2)8(14)11-9-13(10(15)18-17-9)6-7-4-3-5-16-7/h3-5H,6H2,1-2H3/b11-9-
IUPAC Name
(3Z)-1,1-dimethyl-3-[5-sulfanylidene-4-(thiophen-2-ylmethyl)-1,2,4-dithiazolidin-3-ylidene]thiourea 1,1-dimethyl-3-[5-sulfanylidene-4-(thiophen-2-ylmethyl)-1,2,4-dithiazolidin-3-ylidene]thiourea
Common Name1,1-Dimethyl-3-[(3Z)-4-(2-thienylmethyl)-5-thioxo-1,2,4-dithiazolidin-3-ylidene]thiourea
Canonical SMILES (Daylight)
S=C(N(C)C)/N=c/1\ssc(=S)n1Cc1cccs1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152158
ChemSpider ID4744496
ChEMBL ID 2003473
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:33:06 (hh:mm:ss)

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