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

• ChemBase ID: 84448
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n1c(nc(nc1SC)N)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CSc1nc(N)nc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20N4S/c1-19-13-17-11(16-12(15)18-13)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
• InChIKey: DZXBHXZJWGQHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-72-5
• MDL Number: MFCD00078505
• PubChem SID: 162071564
• PubChem CID: 2782100

CALCULATED PROPERTIES

• Acid pKa: 15.590506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.976403
• LogD (pH = 7.4): 3.9883575
• Log P: 3.9885123
• Molar Refractivity: 80.2419 cm^3
• Polarizability: 29.862085 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true