5-(4-methoxyphenyl)-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118609
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)CC=C
• Canonical SMILES: C=CCn1c(=S)[nH]cc1c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2OS/c1-3-8-15-12(9-14-13(15)17)10-4-6-11(16-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,14,17)
• InChIKey: NNCRHBXXRNKKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1-(prop-2-en-1-yl)-3H-imidazole-2-thione
• Synonyms: 1-allyl-5-(4-methoxyphenyl)-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162107200
• PubChem CID: 33680368

CALCULATED PROPERTIES

• Acid pKa: 10.2273035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.617146
• LogD (pH = 7.4): 2.6165562
• Log P: 2.6171536
• Molar Refractivity: 74.5412 cm^3
• Polarizability: 28.484137 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.599

Product Information

• Purity: 95+%