4-(3,5-dichlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 84434
• Molecular Formular: C10H8Cl2N4S
• Molecular Mass: 287.16832
• Monoisotopic Mass: 285.98467264
• SMILES: n1c(nc(nc1SC)N)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: CSc1nc(N)nc(n1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C10H8Cl2N4S/c1-17-10-15-8(14-9(13)16-10)5-2-6(11)4-7(12)3-5/h2-4H,1H3,(H2,13,14,15,16)
• InChIKey: SXOCLQPHHVCUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(3,5-dichlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(3,5-dichlorophenyl)-6-(methylthio)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-58-7
• MDL Number: MFCD00052780
• PubChem SID: 162071550
• PubChem CID: 2782088

CALCULATED PROPERTIES

• Acid pKa: 15.47399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.408606
• LogD (pH = 7.4): 4.411439
• Log P: 4.411475
• Molar Refractivity: 84.8936 cm^3
• Polarizability: 27.76655 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true