(cyclobutylmethyl)thiourea

• ChemBase ID: 263436
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C(=S)(NCC1CCC1)N
• Canonical SMILES: NC(=S)NCC1CCC1
• InChI: InChI=1S/C6H12N2S/c7-6(9)8-4-5-2-1-3-5/h5H,1-4H2,(H3,7,8,9)
• InChIKey: PPCXHDOVGOVRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclobutylmethyl)thiourea
• IUPAC Traditional name: cyclobutylmethylthiourea
• Synonyms: (cyclobutylmethyl)thiourea

Database IDs

• MDL Number: MFCD11634958
• PubChem SID: 164319346
• PubChem CID: 43298714

CALCULATED PROPERTIES

• Acid pKa: 14.182679
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.9748576
• LogD (pH = 7.4): 0.97485757
• Log P: 0.97485775
• Molar Refractivity: 42.5732 cm^3
• Polarizability: 16.765083 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%