4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36485
• Molecular Formular: C13H9F7N2S
• Molecular Mass: 358.2777824
• Monoisotopic Mass: 358.03746684
• SMILES: c1(N2C(=NC(C=C2)(C)C)S)c(c(c(c(c1F)F)C(F)(F)F)F)F
• Canonical SMILES: FC(c1c(F)c(F)c(c(c1F)F)N1C=CC(N=C1S)(C)C)(F)F
• InChI: InChI=1S/C13H9F7N2S/c1-12(2)3-4-22(11(23)21-12)10-8(16)6(14)5(13(18,19)20)7(15)9(10)17/h3-4H,1-2H3,(H,21,23)
• InChIKey: WVZUTYJTXUWZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoro-methyl)phenyl]-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027761
• PubChem SID: 160999792
• PubChem CID: 25220169

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.6957297
• LogD (pH = 7.4): 3.8400645
• Log P: 4.880061
• Molar Refractivity: 74.1533 cm^3
• Polarizability: 25.853504 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.7259655
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false