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

C22H16F3N5O2S — CID 155091539

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

4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 155091539) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 155091539
• Molecular Formula: C22H16F3N5O2S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.10
• IUPAC Name: 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2c(=O)[nH]1
• InChI: InChI=1S/C22H16F3N5O2S/c1-11-27-17-7-6-14(8-15(17)18(31)28-11)30-20(33)29(19(32)21(30,2)3)13-5-4-12(10-26)16(9-13)22(23,24)25/h4-9H,1-3H3,(H,27,28,31)
• InChIKey: YDSUIGGXGNANHS-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 155091539) is 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2c(=O)[nH]1.

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

The InChIKey is YDSUIGGXGNANHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-11-27-17-7-6-14(8-15(17)18(31)28-11)30-20(33)29(19(32)21(30,2)3)13-5-4-12(10-26)16(9-13)22(23,24)25/h4-9H,1-3H3,(H,27,28,31).

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

4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 471.46 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155091539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).