(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide

C23H22N3O3S+ — CID 135858452

About (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide

(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135858452) has the molecular formula C23H22N3O3S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
• PubChem CID: 135858452
• Molecular Formula: C23H22N3O3S+
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
• SMILES: CCCc1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C23H21N3O3S/c1-2-6-17-13-15-25(16-14-17)21(23(30)24-19-7-4-3-5-8-19)22(27)18-9-11-20(12-10-18)26(28)29/h3-5,7-16H,2,6H2,1H3,(H-,24,27,30)/p+1
• InChIKey: BBSABCAHLWVLAV-UHFFFAOYSA-O
• XLogP: 5.16
• TPSA: 79.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide?

The IUPAC name of (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135858452) is (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide.

What is the SMILES notation for (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide?

The canonical SMILES for (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide is CCCc1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide?

The InChIKey is BBSABCAHLWVLAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O3S/c1-2-6-17-13-15-25(16-14-17)21(23(30)24-19-7-4-3-5-8-19)22(27)18-9-11-20(12-10-18)26(28)29/h3-5,7-16H,2,6H2,1H3,(H-,24,27,30)/p+1.

What are the key properties of (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide?

(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 420.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135858452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).