3-amino-1-cyclobutylthiourea

• ChemBase ID: 273582
• Molecular Formular: C5H11N3S
• Molecular Mass: 145.22594
• Monoisotopic Mass: 145.06736837
• SMILES: C(=S)(NC1CCC1)NN
• Canonical SMILES: NNC(=S)NC1CCC1
• InChI: InChI=1S/C5H11N3S/c6-8-5(9)7-4-2-1-3-4/h4H,1-3,6H2,(H2,7,8,9)
• InChIKey: ZJFHTCPHHWLYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclobutylthiourea
• IUPAC Traditional name: 3-amino-1-cyclobutylthiourea
• Synonyms: 3-amino-1-cyclobutylthiourea

Database IDs

• MDL Number: MFCD16747090
• PubChem SID: 164329492
• PubChem CID: 52346214

CALCULATED PROPERTIES

• Acid pKa: 13.909187
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.35377243
• LogD (pH = 7.4): 0.36324704
• Log P: 0.3633693
• Molar Refractivity: 42.3265 cm^3
• Polarizability: 16.348206 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%