3-amino-1-(cyclobutylmethyl)thiourea

• ChemBase ID: 269414
• Molecular Formular: C6H13N3S
• Molecular Mass: 159.25252
• Monoisotopic Mass: 159.08301843
• SMILES: C(=S)(NCC1CCC1)NN
• Canonical SMILES: NNC(=S)NCC1CCC1
• InChI: InChI=1S/C6H13N3S/c7-9-6(10)8-4-5-2-1-3-5/h5H,1-4,7H2,(H2,8,9,10)
• InChIKey: RPGMICHMIHQXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(cyclobutylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(cyclobutylmethyl)thiourea
• Synonyms: 3-amino-1-(cyclobutylmethyl)thiourea

Database IDs

• MDL Number: MFCD11635014
• PubChem SID: 164325324
• PubChem CID: 43298783

CALCULATED PROPERTIES

• Acid pKa: 14.000839
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.6687734
• LogD (pH = 7.4): 0.6782596
• Log P: 0.67838204
• Molar Refractivity: 47.0573 cm^3
• Polarizability: 18.19144 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%