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

• ChemBase ID: 84437
• Molecular Formular: C8H8N4S2
• Molecular Mass: 224.30592
• Monoisotopic Mass: 224.01903828
• SMILES: n1c(nc(nc1SC)N)c1cccs1
• Canonical SMILES: CSc1nc(N)nc(n1)c1cccs1
• InChI: InChI=1S/C8H8N4S2/c1-13-8-11-6(10-7(9)12-8)5-3-2-4-14-5/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: DKBHZJZOKUMDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(thiophen-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(thiophen-2-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Methylthio)-6-(2-thienyl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-61-2
• MDL Number: MFCD00052772
• PubChem SID: 162071553
• PubChem CID: 2782092

CALCULATED PROPERTIES

• Acid pKa: 15.36299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.922382
• LogD (pH = 7.4): 2.9227254
• Log P: 2.92273
• Molar Refractivity: 72.1739 cm^3
• Polarizability: 22.673862 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%