2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

C23H22F3N2OS2+ — CID 135443808

About 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 135443808) has the molecular formula C23H22F3N2OS2+ and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
• PubChem CID: 135443808
• Molecular Formula: C23H22F3N2OS2+
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
• SMILES: CC(C)(C)c1cc[n+](C(C(=S)Nc2cccc(C(F)(F)F)c2)=C(O)c2cccs2)cc1
• InChI: InChI=1S/C23H21F3N2OS2/c1-22(2,3)15-9-11-28(12-10-15)19(20(29)18-8-5-13-31-18)21(30)27-17-7-4-6-16(14-17)23(24,25)26/h4-14H,1-3H3,(H-,27,29,30)/p+1
• InChIKey: VRAVMOKYENKROR-UHFFFAOYSA-O
• XLogP: 6.68
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 135443808) is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.

What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is CC(C)(C)c1cc[n+](C(C(=S)Nc2cccc(C(F)(F)F)c2)=C(O)c2cccs2)cc1.

What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The InChIKey is VRAVMOKYENKROR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F3N2OS2/c1-22(2,3)15-9-11-28(12-10-15)19(20(29)18-8-5-13-31-18)21(30)27-17-7-4-6-16(14-17)23(24,25)26/h4-14H,1-3H3,(H-,27,29,30)/p+1.

What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 463.57 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 135443808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).