1,3-Diisopropylurea | C7H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PH1W
FormulaC7H16N2O
IUPAC InChI Key
BGRWYRAHAFMIBJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
IUPAC Name
1,3-di(propan-2-yl)urea
Common Name1,3-Diisopropylurea
Canonical SMILES (Daylight)
CC(NC(=O)NC(C)C)C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID111464
ChemSpider ID18921
ChEMBL ID 3186988
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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Current Processing StateCompleted
Total Processing Time1 day, 9:31:14 (hh:mm:ss)

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