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

C22H19Cl2N2OS+ — CID 135498639

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

3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135498639) has the molecular formula C22H19Cl2N2OS+ and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• PubChem CID: 135498639
• Molecular Formula: C22H19Cl2N2OS+
• Molecular Weight: 430.38 g/mol
• Exact Mass: 429.06
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• SMILES: Cc1cccc(C)c1NC(=S)C(=C(O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
• InChI: InChI=1S/C22H18Cl2N2OS/c1-14-7-6-8-15(2)19(14)25-22(28)20(26-11-4-3-5-12-26)21(27)16-9-10-17(23)18(24)13-16/h3-13H,1-2H3,(H-,25,27,28)/p+1
• InChIKey: LSPALCURLNJQAT-UHFFFAOYSA-O
• XLogP: 6.22
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	6.22
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 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The IUPAC name of 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135498639) is 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

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

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1cccc(C)c1NC(=S)C(=C(O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1.

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

The InChIKey is LSPALCURLNJQAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18Cl2N2OS/c1-14-7-6-8-15(2)19(14)25-22(28)20(26-11-4-3-5-12-26)21(27)16-9-10-17(23)18(24)13-16/h3-13H,1-2H3,(H-,25,27,28)/p+1.

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

3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 430.38 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135498639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).