(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide

C24H24N3O3S+ — CID 135906434

About (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide (PubChem CID 135906434) has the molecular formula C24H24N3O3S+ and a molecular weight of 434.54 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
• PubChem CID: 135906434
• Molecular Formula: C24H24N3O3S+
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.15
• IUPAC Name: (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
• SMILES: CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C24H23N3O3S/c1-24(2,3)18-13-15-26(16-14-18)21(23(31)25-19-7-5-4-6-8-19)22(28)17-9-11-20(12-10-17)27(29)30/h4-16H,1-3H3,(H-,25,28,31)/p+1
• InChIKey: OHBWYETVLVZFCX-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 79.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.50
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)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide?

The IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide (CID 135906434) is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide.

What is the SMILES notation for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide?

The canonical SMILES for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide?

The InChIKey is OHBWYETVLVZFCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O3S/c1-24(2,3)18-13-15-26(16-14-18)21(23(31)25-19-7-5-4-6-8-19)22(28)17-9-11-20(12-10-17)27(29)30/h4-16H,1-3H3,(H-,25,28,31)/p+1.

What are the key properties of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide?

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide has a molecular weight of 434.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide is sourced from PubChem (CID 135906434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).