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

• ChemBase ID: 249518
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: N1(C(=NCC1=O)S)Cc1ccccc1
• Canonical SMILES: O=C1CN=C(N1Cc1ccccc1)S
• InChI: InChI=1S/C10H10N2OS/c13-9-6-11-10(14)12(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)
• InChIKey: GDIIUSNPCPWLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125264
• PubChem SID: 164305428
• PubChem CID: 843081

CALCULATED PROPERTIES

• Acid pKa: 6.770899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8078862
• LogD (pH = 7.4): 1.2275499
• Log P: 1.8310472
• Molar Refractivity: 57.2041 cm^3
• Polarizability: 21.982864 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%