3-amino-1-cyclopentylthiourea

• ChemBase ID: 234141
• Molecular Formular: C6H13N3S
• Molecular Mass: 159.25252
• Monoisotopic Mass: 159.08301843
• SMILES: C(=S)(NC1CCCC1)NN
• Canonical SMILES: NNC(=S)NC1CCCC1
• InChI: InChI=1S/C6H13N3S/c7-9-6(10)8-5-3-1-2-4-5/h5H,1-4,7H2,(H2,8,9,10)
• InChIKey: ZSVWXYUYZJUUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopentylthiourea
• IUPAC Traditional name: 3-amino-1-cyclopentylthiourea
• Synonyms: N-cyclopentylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD04222090
• PubChem SID: 164290051
• PubChem CID: 2037202

CALCULATED PROPERTIES

• Acid pKa: 13.909187
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.7983411
• LogD (pH = 7.4): 0.8078157
• Log P: 0.807938
• Molar Refractivity: 46.9275 cm^3
• Polarizability: 18.191513 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%