2-({[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase ID: 95875
• Molecular Formular: C15H14F3N5O2S2
• Molecular Mass: 417.4291696
• Monoisotopic Mass: 417.05410137
• SMILES: n1c(nc(nc1N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)SC)N(C)C
• Canonical SMILES: CSc1nc(N/C=C(\C(=O)C(F)(F)F)/C(=O)c2cccs2)nc(n1)N(C)C
• InChI: InChI=1S/C15H14F3N5O2S2/c1-23(2)13-20-12(21-14(22-13)26-3)19-7-8(11(25)15(16,17)18)10(24)9-5-4-6-27-9/h4-7H,1-3H3,(H,19,20,21,22)
• InChIKey: ZJHBECAOIQMCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC Traditional name: 2-({[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• Synonyms: 2-({[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]amino}methylidene)-4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD00102948
• PubChem SID: 162082524
• PubChem CID: 51402208

CALCULATED PROPERTIES

• Acid pKa: 9.43609
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.7418327
• LogD (pH = 7.4): 4.7443876
• Log P: 4.7482595
• Molar Refractivity: 102.0913 cm^3
• Polarizability: 35.425987 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true