N-(2-methylphenyl)-N'-[2-(2-pyridyl)ethyl]thiourea | C15H17N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7MOM
FormulaC15H17N3S
IUPAC InChI Key
RCEFNFNDVGGHQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N3S/c1-12-6-2-3-8-14(12)18-15(19)17-11-9-13-7-4-5-10-16-13/h2-4,6-8,10H,5,9,11H2,1H3,(H2,17,18,19)
IUPAC Name
Common NameN-(2-methylphenyl)-N'-[2-(2-pyridyl)ethyl]thiourea
Canonical SMILES (Daylight)
S/C(=N\c1ccccc1C)/NCCC1=[N]=CC=CC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID19895
ChemSpider ID616426
ChEMBL ID 1328393
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3 days, 2:53:11 (hh:mm:ss)

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