2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

• ChemBase ID: 267853
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: c1(nc(cs1)C)Sc1cc(c(cc1)N)C
• Canonical SMILES: Cc1csc(n1)Sc1ccc(c(c1)C)N
• InChI: InChI=1S/C11H12N2S2/c1-7-5-9(3-4-10(7)12)15-11-13-8(2)6-14-11/h3-6H,12H2,1-2H3
• InChIKey: KIGOAFGNFGUNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
• Synonyms: 2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12169276
• PubChem SID: 164323763
• PubChem CID: 43436454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3184826
• LogD (pH = 7.4): 3.320873
• Log P: 3.3209038
• Molar Refractivity: 67.7569 cm^3
• Polarizability: 25.412676 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%