4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H19F4N3O2S2 — CID 163986553

About 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163986553) has the molecular formula C26H19F4N3O2S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163986553
• Molecular Formula: C26H19F4N3O2S2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.09
• IUPAC Name: 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CSOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)c(F)c2)cc1
• InChI: InChI=1S/C26H19F4N3O2S2/c1-25(2)23(34)32(18-8-4-17(14-31)20(13-18)26(28,29)30)24(36)33(25)22-11-7-16(12-21(22)27)15-5-9-19(10-6-15)35-37-3/h4-13H,1-3H3
• InChIKey: TWWCWJLQIQJEGV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 56.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163986553) is 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CSOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)c(F)c2)cc1.

What is the InChIKey of 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is TWWCWJLQIQJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O2S2/c1-25(2)23(34)32(18-8-4-17(14-31)20(13-18)26(28,29)30)24(36)33(25)22-11-7-16(12-21(22)27)15-5-9-19(10-6-15)35-37-3/h4-13H,1-3H3.

What are the key properties of 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 545.58 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163986553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).