1,5-diphenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118597
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccccc1
• Canonical SMILES: S=c1[nH]cc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c18-15-16-11-14(12-7-3-1-4-8-12)17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
• InChIKey: WVWPIDMVMOHYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1,5-diphenyl-3H-imidazole-2-thione
• Synonyms: 1,5-diphenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• MDL Number: MFCD08728073
• PubChem SID: 162098088
• PubChem CID: 807871

CALCULATED PROPERTIES

• Acid pKa: 9.702192
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7015083
• LogD (pH = 7.4): 3.6995358
• Log P: 3.7015336
• Molar Refractivity: 78.6929 cm^3
• Polarizability: 30.326021 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.635

Product Information

• Purity: 95+%