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

• ChemBase ID: 84432
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: n1c(nc(nc1SC)N)C(C)(C)C
• Canonical SMILES: CSc1nc(N)nc(n1)C(C)(C)C
• InChI: InChI=1S/C8H14N4S/c1-8(2,3)5-10-6(9)12-7(11-5)13-4/h1-4H3,(H2,9,10,11,12)
• InChIKey: YMAXBDGDQWDYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-56-5
• MDL Number: MFCD00052786
• PubChem SID: 162071548
• PubChem CID: 2782087

CALCULATED PROPERTIES

• Acid pKa: 15.607754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1991313
• LogD (pH = 7.4): 3.2150977
• Log P: 3.215305
• Molar Refractivity: 58.1997 cm^3
• Polarizability: 21.003263 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%