1,3-di-tert-butylurea

• ChemBase ID: 81937
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N(C(=O)NC(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC(C)(C)C
• InChI: InChI=1S/C9H20N2O/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
• InChIKey: WSABLXKFAPKFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butylurea
• IUPAC Traditional name: 1,3-di-tert-butylurea
• Synonyms: N,N'-di(tert-butyl)urea

Database IDs

• MDL Number: MFCD00276303
• PubChem SID: 162069056
• PubChem CID: 21420

CALCULATED PROPERTIES

• Acid pKa: 15.6165905
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1914374
• LogD (pH = 7.4): 1.1914376
• Log P: 1.1914376
• Molar Refractivity: 50.5472 cm^3
• Polarizability: 19.64936 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true