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

• ChemBase ID: 9677
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: c1(n2cc[nH]c2=S)cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)n1cc[nH]c1=S
• InChI: InChI=1S/C9H7ClN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: QEXPSALLWMDPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(3-chlorophenyl)-3H-imidazole-2-thione
• Synonyms: 1-(3-Chlorophenyl)imidazoline-2-thione

Database IDs

• CAS Number: 30192-81-5
• MDL Number: MFCD00060480
• PubChem SID: 160972984
• PubChem CID: 2757790

CALCULATED PROPERTIES

• Acid pKa: 9.868159
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0076563
• LogD (pH = 7.4): 3.0063093
• Log P: 3.0076735
• Molar Refractivity: 57.8146 cm^3
• Polarizability: 22.448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%