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

• ChemBase ID: 233668
• Molecular Formular: C12H11ClN2S
• Molecular Mass: 250.74714
• Monoisotopic Mass: 250.03314704
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)Cl)CC=C
• Canonical SMILES: C=CCn1c(=S)[nH]cc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2S/c1-2-7-15-11(8-14-12(15)16)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,16)
• InChIKey: RVZDYGLPPSNPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262944
• PubChem SID: 164289578
• PubChem CID: 2106915

CALCULATED PROPERTIES

• Acid pKa: 10.227054
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.378862
• LogD (pH = 7.4): 3.3782718
• Log P: 3.3788695
• Molar Refractivity: 72.8828 cm^3
• Polarizability: 27.813438 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.245

Product Information

• Purity: 95%