1-cyclohexyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249638
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: N1(C(=NCC1=O)S)C1CCCCC1
• Canonical SMILES: O=C1CN=C(N1C1CCCCC1)S
• InChI: InChI=1S/C9H14N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)
• InChIKey: YZUZCWDBQPAEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-cyclohexyl-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 3-cyclohexyl-2-mercapto-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD02855318
• PubChem SID: 164305548
• PubChem CID: 4769896

CALCULATED PROPERTIES

• Acid pKa: 6.841039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8842492
• LogD (pH = 7.4): 1.3431531
• Log P: 1.9058446
• Molar Refractivity: 53.6057 cm^3
• Polarizability: 20.881132 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%