3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline

• ChemBase ID: 10226
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: c1c(nc(nc1C)Sc1cc(ccc1)N)C
• Canonical SMILES: Nc1cccc(c1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3S/c1-8-6-9(2)15-12(14-8)16-11-5-3-4-10(13)7-11/h3-7H,13H2,1-2H3
• InChIKey: TYFZVTWRRJPDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline
• Synonyms: 2-[(3-Aminophenyl)thio]-4,6-dimethylpyrimidine

Database IDs

• CAS Number: 387358-42-1
• MDL Number: MFCD00203026
• PubChem SID: 160973533
• PubChem CID: 2735403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3458173
• LogD (pH = 7.4): 2.3510187
• Log P: 2.3510854
• Molar Refractivity: 69.2358 cm^3
• Polarizability: 25.86057 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false