C16H24N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DTI8
FormulaC16H24N2S
IUPAC InChI Key
WBVQIFRQTDIGJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H24N2S/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
IUPAC Name
1-cyclohexyl-3-(3-phenylpropyl)thiourea
Common Name
Canonical SMILES (Daylight)
S=C(NC1CCCCC1)NCCCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727238
ChEMBL ID 1494450
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:44:22 (hh:mm:ss)

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