1-(4-Biphenylyl)-3-ethylthiourea | C15H16N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SIOZ
FormulaC15H16N2S
IUPAC InChI Key
VIWPOAJXBOLXGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N2S/c1-2-16-15(18)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,16,17,18)
IUPAC Name
3-ethyl-1-(4-phenylphenyl)thiourea
Common Name1-(4-Biphenylyl)-3-ethylthiourea
Canonical SMILES (Daylight)
CCNC(=S)Nc1ccc(cc1)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274740
ChemSpider ID6920257
ChEMBL ID 447410
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, 8:07:14 (hh:mm:ss)

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