4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H13F4N3OS2 — CID 90768338

About 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90768338) has the molecular formula C19H13F4N3OS2 and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 90768338
• Molecular Formula: C19H13F4N3OS2
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.04
• IUPAC Name: 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(CSc2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C19H13F4N3OS2/c1-18(10-29-14-6-3-12(20)4-7-14)16(27)26(17(28)25-18)13-5-2-11(9-24)15(8-13)19(21,22)23/h2-8H,10H2,1H3,(H,25,28)
• InChIKey: GKNTUYAKVGIAID-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.49
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-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 90768338) is 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(CSc2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GKNTUYAKVGIAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3OS2/c1-18(10-29-14-6-3-12(20)4-7-14)16(27)26(17(28)25-18)13-5-2-11(9-24)15(8-13)19(21,22)23/h2-8H,10H2,1H3,(H,25,28).

What are the key properties of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 439.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90768338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).