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

• ChemBase ID: 36700
• Molecular Formular: C3H4N4S
• Molecular Mass: 128.15566
• Monoisotopic Mass: 128.01566715
• SMILES: n1cnc(nc1N)S
• Canonical SMILES: Nc1ncnc(n1)S
• InChI: InChI=1S/C3H4N4S/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
• InChIKey: VBWWCYYBZFKCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36469-86-0
• MDL Number: MFCD00662049
• PubChem SID: 161000007
• PubChem CID: 2735417

CALCULATED PROPERTIES

• Acid pKa: 8.594885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47718048
• LogD (pH = 7.4): 0.45174465
• Log P: 0.4775853
• Molar Refractivity: 35.1238 cm^3
• Polarizability: 11.920288 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