1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C17H20F3N4OS2+ — CID 7462100

About 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 7462100) has the molecular formula C17H20F3N4OS2+ and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
• PubChem CID: 7462100
• Molecular Formula: C17H20F3N4OS2+
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.10
• IUPAC Name: 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
• SMILES: CC[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C17H19F3N4OS2/c1-2-23-5-7-24(8-6-23)15(25)11-27-16-21-12(13-4-3-9-26-13)10-14(22-16)17(18,19)20/h3-4,9-10H,2,5-8,11H2,1H3/p+1
• InChIKey: UZWFWYLYIHYOKW-UHFFFAOYSA-O
• XLogP: 2.06
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 7462100) is 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

What is the SMILES notation for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The canonical SMILES for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is CC[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1.

What is the InChIKey of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The InChIKey is UZWFWYLYIHYOKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19F3N4OS2/c1-2-23-5-7-24(8-6-23)15(25)11-27-16-21-12(13-4-3-9-26-13)10-14(22-16)17(18,19)20/h3-4,9-10H,2,5-8,11H2,1H3/p+1.

What are the key properties of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 417.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 7462100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).