4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline

• ChemBase ID: 10225
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: c1c(nc(nc1C)Sc1ccc(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
• InChIKey: FPLNYQRUEFPJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline
• Synonyms: 2-[(4-Aminophenyl)thio]-4,6-dimethylpyrimidine; 2[(4-Aminophenyl)thio]-4,6-dimethylpyrimidine; 4-[(4,6-dimethylpyrimidin-2-yl)thio]aniline

Database IDs

• CAS Number: 102243-12-9
• MDL Number: MFCD00203030
• PubChem SID: 160973532
• PubChem CID: 2737477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3470216
• LogD (pH = 7.4): 2.351034
• Log P: 2.3510854
• Molar Refractivity: 69.2358 cm^3
• Polarizability: 25.857302 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180°C
• Hydrophobicity(logP): 2.44

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%