1-(3-methylphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247665
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: N1(C(=NCC1=O)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=NCC1=O)S
• InChI: InChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)12-9(13)6-11-10(12)14/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: PYZUDYAABFWCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02671329
• PubChem SID: 164303575
• PubChem CID: 854777

CALCULATED PROPERTIES

• Acid pKa: 6.3037863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2194645
• LogD (pH = 7.4): 1.426549
• Log P: 2.2779539
• Molar Refractivity: 57.4103 cm^3
• Polarizability: 21.897207 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%