4-(4-fluorophenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 114424
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: [nH]1c(=S)[nH]cc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]c(=S)[nH]1
• InChI: InChI=1S/C9H7FN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
• InChIKey: CQYXXBUINDPILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,3-dihydroimidazole-2-thione
• Synonyms: 4-(4-fluorophenyl)-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• CAS Number: 93103-15-2
• MDL Number: MFCD01721345
• PubChem SID: 162099880
• PubChem CID: 3022078

CALCULATED PROPERTIES

• Acid pKa: 9.804984
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.962581
• LogD (pH = 7.4): 1.9610233
• Log P: 1.9626008
• Molar Refractivity: 54.235 cm^3
• Polarizability: 20.309948 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Partition Coefficient: 1.801
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%; 95+%