1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole

• ChemBase ID: 2735
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: s1c(ccc1)c1ncn(c1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc(c1)c1cccs1
• InChI: InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
• InChIKey: UMOFOLLUKPBVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)imidazole
• Synonyms: 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

Database IDs

• PubChem SID: 160966184; 46505226
• PubChem CID: 446185

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.890824
• LogD (pH = 7.4): 4.1223593
• Log P: 4.12657
• Molar Refractivity: 75.2174 cm^3
• Polarizability: 29.916409 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -3.5
• Solubility (Water): 7.98e-02 g/l

DETAILS

DrugBank - DB03030

Drug information: experimental