4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H19F4N3OS — CID 122435076

About 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 122435076) has the molecular formula C21H19F4N3OS and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 122435076
• Molecular Formula: C21H19F4N3OS
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.12
• IUPAC Name: 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C(C)/C(F)=C\C(=C/C)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C21H19F4N3OS/c1-6-14(10-17(22)12(2)3)28-19(30)27(18(29)20(28,4)5)15-8-7-13(11-26)16(9-15)21(23,24)25/h6-10H,2H2,1,3-5H3/b14-6+,17-10+
• InChIKey: DWEJZPLYFMWWRN-ZROYXTOISA-N
• XLogP: 5.62
• TPSA: 47.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 122435076) is 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C(C)/C(F)=C\C(=C/C)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DWEJZPLYFMWWRN-ZROYXTOISA-N. The full InChI is InChI=1S/C21H19F4N3OS/c1-6-14(10-17(22)12(2)3)28-19(30)27(18(29)20(28,4)5)15-8-7-13(11-26)16(9-15)21(23,24)25/h6-10H,2H2,1,3-5H3/b14-6+,17-10+.

What are the key properties of 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 437.46 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122435076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).