5-phenyl-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118591
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(c[nH]c1=S)c1ccccc1
• InChI: InChI=1S/C12H12N2S/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,15)
• InChIKey: HTTGXBLUWOXTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-phenyl-1-(prop-2-en-1-yl)-3H-imidazole-2-thione
• Synonyms: 1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162107437
• PubChem CID: 856143

CALCULATED PROPERTIES

• Acid pKa: 10.227054
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7748172
• LogD (pH = 7.4): 2.7742271
• Log P: 2.7748249
• Molar Refractivity: 68.078 cm^3
• Polarizability: 26.004063 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.643

Product Information

• Purity: 95+%