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

• ChemBase ID: 267795
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(n(ccn1)C)Sc1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Sc1nccn1C
• InChI: InChI=1S/C11H13N3S/c1-8-7-9(3-4-10(8)12)15-11-13-5-6-14(11)2/h3-7H,12H2,1-2H3
• InChIKey: XPTRZWPIORYHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169265
• PubChem SID: 164323705
• PubChem CID: 43436429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5234904
• LogD (pH = 7.4): 2.6343036
• Log P: 2.6359468
• Molar Refractivity: 65.8085 cm^3
• Polarizability: 24.44816 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%