4,5-diphenyl-1H-imidazole-2-thiol

• ChemBase ID: 41039
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: c1(c([nH]c(n1)S)c1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)
• InChIKey: GMTAWLUJHGIUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diphenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4,5-diphenyl-1H-imidazole-2-thiol
• Synonyms: 4,5-diphenyl-1H-imidazole-2-thiol; 4,5-Diphenyl-2-imidazolethiol; 4,5-Diphenyl-1H-imidazol-2-ylhydrosulfide; 4,5-二苯基-2-咪唑硫醇

Database IDs

• CAS Number: 2349-58-8
• EC Number: 219-077-9
• MDL Number: MFCD00005189
• Beilstein Number: 187613
• PubChem SID: 162045802; 24847802
• PubChem CID: 679479

CALCULATED PROPERTIES

• Acid pKa: 8.493063
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.211796
• LogD (pH = 7.4): 4.199879
• Log P: 4.2325354
• Molar Refractivity: 76.2738 cm^3
• Polarizability: 32.300926 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 305 - 309 °C; 305-309°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C15H12N2S

DETAILS

Sigma Aldrich - 127892

Packaging
5 g in glass bottle