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

• ChemBase ID: 36702
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1cnc(nc1N)SCC
• Canonical SMILES: CCSc1ncnc(n1)N
• InChI: InChI=1S/C5H8N4S/c1-2-10-5-8-3-7-4(6)9-5/h3H,2H2,1H3,(H2,6,7,8,9)
• InChIKey: AVBKNGJOMAVMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(ethylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Ethylthio)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 1030520-58-1
• MDL Number: MFCD10686622
• PubChem SID: 161000009
• PubChem CID: 25220381

CALCULATED PROPERTIES

• Acid pKa: 15.430337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2641319
• LogD (pH = 7.4): 1.2656064
• Log P: 1.2656252
• Molar Refractivity: 44.6707 cm^3
• Polarizability: 15.577679 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false