2-(cyclopentylamino)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 231723
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: N1=C(SCC1=O)NC1CCCC1
• Canonical SMILES: O=C1CSC(=N1)NC1CCCC1
• InChI: InChI=1S/C8H12N2OS/c11-7-5-12-8(10-7)9-6-3-1-2-4-6/h6H,1-5H2,(H,9,10,11)
• InChIKey: ZJWSRVZPMILSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylamino)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-(cyclopentylamino)-5H-1,3-thiazol-4-one
• Synonyms: 2-Cyclopentylamino-thiazol-4-one

Database IDs

• MDL Number: MFCD03980940
• PubChem SID: 164287633
• PubChem CID: 2437252

CALCULATED PROPERTIES

• Acid pKa: 5.248947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5287347
• LogD (pH = 7.4): -1.1051704
• Log P: 0.97227186
• Molar Refractivity: 48.7066 cm^3
• Polarizability: 19.050812 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%