1-Cyclohexyl-3-(4-iodophenyl)urea | C13H17IN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EZZA
FormulaC13H17IN2O
IUPAC InChI Key
AQTBUVAFYDVTFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
IUPAC Name
1-cyclohexyl-3-(4-iodophenyl)urea
Common Name1-Cyclohexyl-3-(4-iodophenyl)urea
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)I)NC1CCCCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID278344
ChemSpider ID4204
ChEMBL ID 1231797
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time12:42:26 (hh:mm:ss)

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