1-cyclohexyl-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118592
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)C1CCCCC1
• Canonical SMILES: S=c1[nH]cc(n1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C15H18N2S/c18-15-16-11-14(12-7-3-1-4-8-12)17(15)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,16,18)
• InChIKey: KQTPORROHJREHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106916
• PubChem CID: 33680327

CALCULATED PROPERTIES

• Acid pKa: 10.228384
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.842838
• LogD (pH = 7.4): 3.8422496
• Log P: 3.8428454
• Molar Refractivity: 79.9295 cm^3
• Polarizability: 31.034563 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.96

Product Information

• Purity: 95+%