3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide | C14H15N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FUIG
FormulaC14H15N3OS2
IUPAC InChI Key
QQXHSPHUXNQPMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18)
IUPAC Name
4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
Common Name3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
Canonical SMILES (Daylight)
Nc1c(C(=O)Nc2ccc(cc2)C)sc(=S)n1CC=C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323784
ChemSpider ID658185
ChEMBL ID 1418528
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:34:53 (hh:mm:ss)

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