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

• ChemBase ID: 232196
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: N1=C(SCC1=O)NC1CCCCC1
• Canonical SMILES: O=C1CSC(=N1)NC1CCCCC1
• InChI: InChI=1S/C9H14N2OS/c12-8-6-13-9(11-8)10-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,11,12)
• InChIKey: LGDNSSDSIYKHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27052-19-3
• MDL Number: MFCD04606916
• PubChem SID: 164288106
• PubChem CID: 651053

CALCULATED PROPERTIES

• Acid pKa: 5.2372937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96579427
• LogD (pH = 7.4): -0.6702944
• Log P: 1.4168406
• Molar Refractivity: 53.3076 cm^3
• Polarizability: 20.886257 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%