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

• ChemBase ID: 246517
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: N1(C(=NCC1=O)S)c1ccccc1
• Canonical SMILES: O=C1CN=C(N1c1ccccc1)S
• InChI: InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
• InChIKey: ZZRIQDWDJVLELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00027413
• PubChem SID: 164302427
• PubChem CID: 700731

CALCULATED PROPERTIES

• Acid pKa: 6.2424846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6979302
• LogD (pH = 7.4): 0.8861682
• Log P: 1.7645326
• Molar Refractivity: 52.3691 cm^3
• Polarizability: 20.134243 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%