(5Z)-3-(4-Morpholinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone | C13H15N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6YTQ
FormulaC13H15N3O2S2
IUPAC InChI Key
IHKNAOKZLOKQDG-FLIBITNWSA-N
IUPAC InChI
InChI=1S/C13H15N3O2S2/c17-12-11(8-10-2-1-7-20-10)14-13(19)16(12)9-15-3-5-18-6-4-15/h1-2,7-8H,3-6,9H2,(H,14,19)/b11-8-
IUPAC Name
3-(morpholin-4-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (5Z)-3-(morpholin-4-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
Common Name(5Z)-3-(4-Morpholinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
Canonical SMILES (Daylight)
S=C1N/C(=C\c2cccs2)/C(=O)N1CN1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335681
ChemSpider ID4579984
ChEMBL ID 1979547
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 Time1 day, 9:00:04 (hh:mm:ss)

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