4-amino-6-methyl-1,3,5-triazine-2-thiol

• ChemBase ID: 60848
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n1c(nc(nc1N)C)S
• Canonical SMILES: Cc1nc(N)nc(n1)S
• InChI: InChI=1S/C4H6N4S/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)
• InChIKey: SBTXDBYYCGHGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-methyl-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-methyl-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD00463388
• PubChem SID: 162026589
• PubChem CID: 3032868

CALCULATED PROPERTIES

• Acid pKa: 8.847347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8575399
• LogD (pH = 7.4): 0.84527445
• Log P: 0.8599844
• Molar Refractivity: 39.7482 cm^3
• Polarizability: 13.670829 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false