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

• ChemBase ID: 118588
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)C
• Canonical SMILES: Cn1c(=S)[nH]cc1c1ccccc1
• InChI: InChI=1S/C10H10N2S/c1-12-9(7-11-10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,13)
• InChIKey: XGMUOBZHQAVQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02181156
• PubChem SID: 162098474
• PubChem CID: 716690

CALCULATED PROPERTIES

• Acid pKa: 10.242462
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0435677
• LogD (pH = 7.4): 2.042998
• Log P: 2.043575
• Molar Refractivity: 58.9153 cm^3
• Polarizability: 22.542332 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.981

Product Information

• Purity: 95+%