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

• ChemBase ID: 246590
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: n1c(nc(nc1N)CC)SC
• Canonical SMILES: CCc1nc(SC)nc(n1)N
• InChI: InChI=1S/C6H10N4S/c1-3-4-8-5(7)10-6(9-4)11-2/h3H2,1-2H3,(H2,7,8,9,10)
• InChIKey: NSMIVJRFCKTAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20706273
• PubChem SID: 164302500
• PubChem CID: 66490758

CALCULATED PROPERTIES

• Acid pKa: 15.651188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0540078
• LogD (pH = 7.4): 2.0882745
• Log P: 2.0887294
• Molar Refractivity: 49.1242 cm^3
• Polarizability: 17.333307 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%