1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 244487
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1(c(ncc1)S)c1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1n1ccnc1S)C
• InChI: InChI=1S/C12H14N2S/c1-9(2)10-5-3-4-6-11(10)14-8-7-13-12(14)15/h3-9H,1-2H3,(H,13,15)
• InChIKey: IRSKIHWLEWBFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-isopropylphenyl)imidazole-2-thiol
• Synonyms: 1-(2-isopropylphenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 25372-32-1
• MDL Number: MFCD06382007
• PubChem SID: 164300397
• PubChem CID: 4961781

CALCULATED PROPERTIES

• Acid pKa: 8.362673
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.319734
• LogD (pH = 7.4): 3.4051368
• Log P: 3.4507
• Molar Refractivity: 75.6803 cm^3
• Polarizability: 25.959267 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 4.139

Product Information

• Purity: 95%