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

C21H14F3N5O2S — CID 136932179

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

4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 136932179) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 136932179
• Molecular Formula: C21H14F3N5O2S
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.08
• IUPAC Name: 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2nc[nH]c(=O)c2c1
• InChI: InChI=1S/C21H14F3N5O2S/c1-20(2)18(31)28(12-4-3-11(9-25)15(8-12)21(22,23)24)19(32)29(20)13-5-6-16-14(7-13)17(30)27-10-26-16/h3-8,10H,1-2H3,(H,26,27,30)
• InChIKey: DJQZRJMYEKSURV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	3.73
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-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 136932179) is 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2nc[nH]c(=O)c2c1.

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

The InChIKey is DJQZRJMYEKSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c1-20(2)18(31)28(12-4-3-11(9-25)15(8-12)21(22,23)24)19(32)29(20)13-5-6-16-14(7-13)17(30)27-10-26-16/h3-8,10H,1-2H3,(H,26,27,30).

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

4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 457.44 g/mol, XLogP of 3.73, 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-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).