1-(5-Chloro-2-methoxyphenyl)-3-(4-morpholinyl)thiourea | C12H16ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U6O8
FormulaC12H16ClN3O2S
IUPAC InChI Key
HYYYZLKCFJTFHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16ClN3O2S/c1-17-11-3-2-9(13)8-10(11)14-12(19)15-16-4-6-18-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,19)
IUPAC Name
Common Name1-(5-Chloro-2-methoxyphenyl)-3-(4-morpholinyl)thiourea
Canonical SMILES (Daylight)
S/C(=N/c1c(ccc(c1)Cl)OC)/NN1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323543
ChemSpider ID840944
ChEMBL ID 1412490
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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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, 4:50:19 (hh:mm:ss)

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