(2-methylbut-3-yn-2-yl)urea

• ChemBase ID: 80882
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N(C(=O)N)C(C#C)(C)C
• Canonical SMILES: C#CC(NC(=O)N)(C)C
• InChI: InChI=1S/C6H10N2O/c1-4-6(2,3)8-5(7)9/h1H,2-3H3,(H3,7,8,9)
• InChIKey: DWSYINQJVVITME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylbut-3-yn-2-yl)urea
• IUPAC Traditional name: 2-methylbut-3-yn-2-ylurea
• Synonyms: N-(1,1-dimethylprop-2-ynyl)urea

Database IDs

• MDL Number: MFCD00118852
• PubChem SID: 162068001
• PubChem CID: 2776705

CALCULATED PROPERTIES

• Acid pKa: 14.877439
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.21492307
• LogD (pH = 7.4): -0.21492307
• Log P: -0.21492305
• Molar Refractivity: 34.6765 cm^3
• Polarizability: 13.045392 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true