4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

• ChemBase ID: 78223
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(ccnc1Sc1ccc(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1)Sc1nccn1C
• InChI: InChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,11H2,1H3
• InChIKey: JOFUTRSZJZSTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)sulfanyl]aniline
• Synonyms: 4-[1-Methyl-1H-imidazol-2-yl)thio]aniline; 4-[(1-methyl-1H-imidazol-2-yl)thio]aniline

Database IDs

• CAS Number: 96591-94-5
• MDL Number: MFCD02068869
• PubChem SID: 162104434
• PubChem CID: 609601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0088594
• LogD (pH = 7.4): 2.1208665
• Log P: 2.1225255
• Molar Refractivity: 60.7673 cm^3
• Polarizability: 22.682802 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%