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

C25H24F3N3O4S — CID 74221108

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

4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 74221108) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 74221108
• Molecular Formula: C25H24F3N3O4S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.14
• IUPAC Name: 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)OCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)CO1
• InChI: InChI=1S/C25H24F3N3O4S/c1-23(2)21(32)30(17-6-5-15(12-29)20(11-17)25(26,27)28)22(36)31(23)16-7-9-18(10-8-16)35-19-13-33-24(3,4)34-14-19/h5-11,19H,13-14H2,1-4H3
• InChIKey: BBSPCPUGXHGPTI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 75.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 74221108) is 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)OCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)CO1.

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

The InChIKey is BBSPCPUGXHGPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-23(2)21(32)30(17-6-5-15(12-29)20(11-17)25(26,27)28)22(36)31(23)16-7-9-18(10-8-16)35-19-13-33-24(3,4)34-14-19/h5-11,19H,13-14H2,1-4H3.

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

4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 519.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).