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

• ChemBase ID: 9679
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: c1(n2cc[nH]c2=S)cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)n1cc[nH]c1=S
• InChI: InChI=1S/C9H7FN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: BMCFCDCBHCVAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(3-fluorophenyl)-3H-imidazole-2-thione
• Synonyms: 1-(3-Fluorophenyl)imidazoline-2-thione; 1-(3-Fluorophenyl)-2-mercapto-1H-imidazole; 1-(3-Fluorophenyl)-1H-imidazole-2-thiol; 1,3-Dihydro-1-(3-fluorophenyl)-2H-imidazole-2-thione

Database IDs

• CAS Number: 17452-26-5
• MDL Number: MFCD00060479
• PubChem SID: 160972986
• PubChem CID: 2737474

CALCULATED PROPERTIES

• Acid pKa: 9.867955
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5463135
• LogD (pH = 7.4): 2.544966
• Log P: 2.546331
• Molar Refractivity: 53.2262 cm^3
• Polarizability: 20.235987 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false