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

• ChemBase ID: 84433
• Molecular Formular: C7H10N4S
• Molecular Mass: 182.2461
• Monoisotopic Mass: 182.06261734
• SMILES: n1c(nc(nc1SC)N)C1CC1
• Canonical SMILES: CSc1nc(N)nc(n1)C1CC1
• InChI: InChI=1S/C7H10N4S/c1-12-7-10-5(4-2-3-4)9-6(8)11-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: XYDFXDHDWLWQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-57-6
• MDL Number: MFCD00052768
• PubChem SID: 162071549
• PubChem CID: 602660

CALCULATED PROPERTIES

• Acid pKa: 15.618751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1350975
• LogD (pH = 7.4): 2.1547008
• Log P: 2.1549566
• Molar Refractivity: 51.8965 cm^3
• Polarizability: 18.448902 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%