1-phenyl-4-(thiophen-2-yl)-1H-imidazole-2-thiol

• ChemBase ID: 232536
• Molecular Formular: C13H10N2S2
• Molecular Mass: 258.3619
• Monoisotopic Mass: 258.02854033
• SMILES: c1(n(cc(n1)c1sccc1)c1ccccc1)S
• Canonical SMILES: Sc1nc(cn1c1ccccc1)c1cccs1
• InChI: InChI=1S/C13H10N2S2/c16-13-14-11(12-7-4-8-17-12)9-15(13)10-5-2-1-3-6-10/h1-9H,(H,14,16)
• InChIKey: JWNJLMSOHQHFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(thiophen-2-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-phenyl-4-(thiophen-2-yl)imidazole-2-thiol
• Synonyms: 1-phenyl-4-thien-2-yl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04623487
• PubChem SID: 164288446
• PubChem CID: 3538559

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6993415
• Log P: 3.7556
• Molar Refractivity: 83.1436 cm^3
• Polarizability: 30.141884 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.245911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7468815

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%