(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C24H25N2OS+ — CID 135924665

About (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135924665) has the molecular formula C24H25N2OS+ and a molecular weight of 389.54 g/mol. Its IUPAC name is (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• PubChem CID: 135924665
• Molecular Formula: C24H25N2OS+
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.17
• IUPAC Name: (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• SMILES: CCc1ccc(/C(O)=C(/C(=S)Nc2c(C)cccc2C)[n+]2ccccc2)cc1
• InChI: InChI=1S/C24H24N2OS/c1-4-19-11-13-20(14-12-19)23(27)22(26-15-6-5-7-16-26)24(28)25-21-17(2)9-8-10-18(21)3/h5-16H,4H2,1-3H3,(H-,25,27,28)/p+1
• InChIKey: KKBPSTYMRBEHRH-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.48
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 (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The IUPAC name of (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135924665) is (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

What is the SMILES notation for (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The canonical SMILES for (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCc1ccc(/C(O)=C(/C(=S)Nc2c(C)cccc2C)[n+]2ccccc2)cc1.

What is the InChIKey of (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The InChIKey is KKBPSTYMRBEHRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2OS/c1-4-19-11-13-20(14-12-19)23(27)22(26-15-6-5-7-16-26)24(28)25-21-17(2)9-8-10-18(21)3/h5-16H,4H2,1-3H3,(H-,25,27,28)/p+1.

What are the key properties of (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 389.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135924665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).