cyclopentylthiourea

• ChemBase ID: 84114
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: N(C1CCCC1)C(=S)N
• Canonical SMILES: NC(=S)NC1CCCC1
• InChI: InChI=1S/C6H12N2S/c7-6(9)8-5-3-1-2-4-5/h5H,1-4H2,(H3,7,8,9)
• InChIKey: VEJCUYXHMQFYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentylthiourea
• IUPAC Traditional name: cyclopentylthiourea
• Synonyms: N-cyclopentylthiourea; Cyclopentyl-thiourea

Database IDs

• CAS Number: 102936-57-2
• MDL Number: MFCD01764323
• PubChem SID: 162071230
• PubChem CID: 736945

CALCULATED PROPERTIES

• Acid pKa: 14.067252
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.1044135
• LogD (pH = 7.4): 1.1044135
• Log P: 1.1044136
• Molar Refractivity: 42.4434 cm^3
• Polarizability: 16.765156 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%