4-(ethylsulfanyl)-6-(propan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 84436
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: n1c(nc(nc1C(C)C)N)SCC
• Canonical SMILES: CCSc1nc(nc(n1)N)C(C)C
• InChI: InChI=1S/C8H14N4S/c1-4-13-8-11-6(5(2)3)10-7(9)12-8/h5H,4H2,1-3H3,(H2,9,10,11,12)
• InChIKey: LIORILRPGNCYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylsulfanyl)-6-(propan-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(ethylsulfanyl)-6-isopropyl-1,3,5-triazin-2-amine
• Synonyms: 4-(ethylthio)-6-isopropyl-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-60-1
• MDL Number: MFCD00052791
• PubChem SID: 162071552
• PubChem CID: 2782091

CALCULATED PROPERTIES

• Acid pKa: 15.62405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8387506
• LogD (pH = 7.4): 2.8601656
• Log P: 2.8604457
• Molar Refractivity: 58.4965 cm^3
• Polarizability: 21.004103 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true