1-[4-(propan-2-yl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 244497
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1(c(ncc1)S)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1ccnc1S)C
• InChI: InChI=1S/C12H14N2S/c1-9(2)10-3-5-11(6-4-10)14-8-7-13-12(14)15/h3-9H,1-2H3,(H,13,15)
• InChIKey: FDNXQUYNBGGTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-isopropylphenyl)imidazole-2-thiol
• Synonyms: 1-(4-isopropylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06382006
• PubChem SID: 164300407
• PubChem CID: 4961782

CALCULATED PROPERTIES

• Acid pKa: 8.348868
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.319166
• LogD (pH = 7.4): 3.4037924
• Log P: 3.4507
• Molar Refractivity: 75.6803 cm^3
• Polarizability: 25.957693 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.139

Product Information

• Purity: 95%