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

• ChemBase ID: 87706
• Molecular Formular: C8H8N6S
• Molecular Mass: 220.25432
• Monoisotopic Mass: 220.05311529
• SMILES: n1c(nc(nc1SC)N)c1nccnc1
• Canonical SMILES: CSc1nc(N)nc(n1)c1nccnc1
• InChI: InChI=1S/C8H8N6S/c1-15-8-13-6(12-7(9)14-8)5-4-10-2-3-11-5/h2-4H,1H3,(H2,9,12,13,14)
• InChIKey: SQOSJKISJKSCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(pyrazin-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(pyrazin-2-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(methylthio)-6-pyrazin-2-yl-1,3,5-triazin-2-amine; 2-Amino-4-(methylthio)-6-(2-pyrazinyl)-1,3,5-triazine 97%

Database IDs

• CAS Number: 175202-92-3
• MDL Number: MFCD00068003
• PubChem SID: 162074746
• PubChem CID: 2735378

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.260415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2026116
• LogD (pH = 7.4): 1.2026771
• Log P: 1.202678
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 22.227783 Å^3
• Polar Surface Area: 90.47 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%