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

• ChemBase ID: 249517
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: N1(C(=NCC1=O)S)C1CCCCCC1
• Canonical SMILES: O=C1CN=C(N1C1CCCCCC1)S
• InChI: InChI=1S/C10H16N2OS/c13-9-7-11-10(14)12(9)8-5-3-1-2-4-6-8/h8H,1-7H2,(H,11,14)
• InChIKey: ARZACXDVVFUVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655868
• PubChem SID: 164305427
• PubChem CID: 4962446

CALCULATED PROPERTIES

• Acid pKa: 6.8725038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.329229
• LogD (pH = 7.4): 1.806063
• Log P: 2.3504133
• Molar Refractivity: 58.2067 cm^3
• Polarizability: 22.718176 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%