1-Cyclopropyl-3-(2,3-dimethyl-6-quinoxalinyl)thiourea | C14H16N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VNN9
FormulaC14H16N4S
IUPAC InChI Key
RBTHVEPZARSCAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N4S/c1-8-9(2)16-13-7-11(5-6-12(13)15-8)18-14(19)17-10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H2,17,18,19)
IUPAC Name
Common Name1-Cyclopropyl-3-(2,3-dimethyl-6-quinoxalinyl)thiourea
Canonical SMILES (Daylight)
S/C(=N/C1CC1)/Nc1cc2=[N]=C(C(=[N]=c2cc1)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323747
ChemSpider ID698035
ChEMBL ID 1417602
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:18:15 (hh:mm:ss)

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