4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 35983
• Molecular Formular: C12H10F4N2S
• Molecular Mass: 290.2798128
• Monoisotopic Mass: 290.05008221
• SMILES: N1(c2c(c(cc(c2F)F)F)F)C(=NC(C=C1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C12H10F4N2S/c1-12(2)3-4-18(11(19)17-12)10-8(15)6(13)5-7(14)9(10)16/h3-5H,1-2H3,(H,17,19)
• InChIKey: STCPRJZFYQACBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027444
• PubChem SID: 160999290
• PubChem CID: 25220168

CALCULATED PROPERTIES

• Acid pKa: 5.8956695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.867867
• LogD (pH = 7.4): 3.002762
• Log P: 4.0022125
• Molar Refractivity: 68.1796 cm^3
• Polarizability: 24.304356 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false