3-amino-1-tert-butylurea

• ChemBase ID: 84537
• Molecular Formular: C5H13N3O
• Molecular Mass: 131.17622
• Monoisotopic Mass: 131.10586205
• SMILES: N(C(=O)NN)C(C)(C)C
• Canonical SMILES: NNC(=O)NC(C)(C)C
• InChI: InChI=1S/C5H13N3O/c1-5(2,3)7-4(9)8-6/h6H2,1-3H3,(H2,7,8,9)
• InChIKey: RQRLGHDOAMWLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-tert-butylurea
• IUPAC Traditional name: 4-T-butylsemicarbazide
• Synonyms: N1-(tert-butyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00831629
• PubChem SID: 162071653
• PubChem CID: 2782180

CALCULATED PROPERTIES

• Log P: -0.38267383
• Molar Refractivity: 36.329 cm^3
• Polarizability: 13.732293 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.25492
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.38431543
• LogD (pH = 7.4): -0.38269517