1-(2-methylpropyl)-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118590
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(c[nH]c1=S)c1ccccc1)C
• InChI: InChI=1S/C13H16N2S/c1-10(2)9-15-12(8-14-13(15)16)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,14,16)
• InChIKey: PXWQPEXSBNCAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(2-methylpropyl)-5-phenyl-3H-imidazole-2-thione
• Synonyms: 1-isobutyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162106913
• PubChem CID: 4962106

CALCULATED PROPERTIES

• Acid pKa: 10.234987
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.287871
• LogD (pH = 7.4): 3.2872913
• Log P: 3.2878783
• Molar Refractivity: 72.6595 cm^3
• Polarizability: 28.08288 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.294

Product Information

• Purity: 95+%