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

• ChemBase ID: 52215
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: C1(=S)N=CCN1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC=NC1=S
• InChI: InChI=1S/C10H10N2S/c1-8-3-2-4-9(7-8)12-6-5-11-10(12)13/h2-5,7H,6H2,1H3
• InChIKey: DRJZZTUXKDSQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-2,5-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(3-methylphenyl)-5H-imidazole-2-thione
• Synonyms: 1-(m-Tolyl)imidazoline-2-thione

Database IDs

• CAS Number: 25372-35-4
• MDL Number: MFCD00060481
• PubChem SID: 162056978
• PubChem CID: 56832299

CALCULATED PROPERTIES

• Acid pKa: 14.659358
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0435896
• LogD (pH = 7.4): 2.0435896
• Log P: 2.0435896
• Molar Refractivity: 57.862 cm^3
• Polarizability: 22.223166 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false