2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide

C26H28FN2OS+ — CID 135481522

About 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide

2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (PubChem CID 135481522) has the molecular formula C26H28FN2OS+ and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
• PubChem CID: 135481522
• Molecular Formula: C26H28FN2OS+
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.19
• IUPAC Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
• SMILES: Cc1cc(C)cc(NC(=S)C(=C(O)c2ccc(F)cc2)[n+]2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C26H27FN2OS/c1-17-14-18(2)16-22(15-17)28-25(31)23(24(30)19-6-8-21(27)9-7-19)29-12-10-20(11-13-29)26(3,4)5/h6-16H,1-5H3,(H-,28,30,31)/p+1
• InChIKey: DFJWTBAUVIZYTQ-UHFFFAOYSA-O
• XLogP: 6.35
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?

The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (CID 135481522) is 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.

What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?

The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is Cc1cc(C)cc(NC(=S)C(=C(O)c2ccc(F)cc2)[n+]2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?

The InChIKey is DFJWTBAUVIZYTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27FN2OS/c1-17-14-18(2)16-22(15-17)28-25(31)23(24(30)19-6-8-21(27)9-7-19)29-12-10-20(11-13-29)26(3,4)5/h6-16H,1-5H3,(H-,28,30,31)/p+1.

What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?

2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide has a molecular weight of 435.59 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 135481522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).