5-[(5-Methyl-2-furyl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C10H8N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UBF0
FormulaC10H8N2O3S
IUPAC InChI Key
FDJITQVURLAAHX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8N2O3S/c1-5-2-3-6(15-5)4-7-8(13)11-10(16)12-9(7)14/h2-4H,1H3,(H2,11,12,13,14,16)
IUPAC Name
5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Common Name5-[(5-Methyl-2-furyl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
Canonical SMILES (Daylight)
O=C1NC(=S)NC(=O)C1=Cc1ccc(o1)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID71399
ChemSpider ID704154
ChEMBL ID 3309735
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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Data

Current Processing StateCompleted
Total Processing Time11 days, 8:30:32 (hh:mm:ss)

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