4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H15F3N4OS — CID 122423357

About 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 122423357) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 122423357
• Molecular Formula: C18H15F3N4OS
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.09
• IUPAC Name: 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)CN1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H15F3N4OS/c1-17(2)16(27)24(10-25(17)13-5-6-15(26)23-9-13)12-4-3-11(8-22)14(7-12)18(19,20)21/h3-7,9H,10H2,1-2H3,(H,23,26)
• InChIKey: DSNMAGADWCCGJR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 63.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 122423357) is 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)CN1c1ccc(=O)[nH]c1.

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

The InChIKey is DSNMAGADWCCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-17(2)16(27)24(10-25(17)13-5-6-15(26)23-9-13)12-4-3-11(8-22)14(7-12)18(19,20)21/h3-7,9H,10H2,1-2H3,(H,23,26).

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

4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 392.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-(6-oxo-1H-pyridin-3-yl)-5-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122423357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).