3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H18FN2OS+ — CID 135413098

IUPAC3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)C(=C(O)c2ccc(F)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H17FN2OS/c1-15-5-11-18(12-6-15)23-21(26)19(24-13-3-2-4-14-24)20(25)16-7-9-17(22)10-8-16/h2-14H,1H3,(H-,23,25,26)/p+1
InChIKeyHVRZYBVQGWHGBU-UHFFFAOYSA-O
MW365.45 g/mol
LogP4.74
Rot. Bonds4

About 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135413098) has the molecular formula C21H18FN2OS+ and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135413098
Molecular FormulaC21H18FN2OS+
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)C(=C(O)c2ccc(F)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H17FN2OS/c1-15-5-11-18(12-6-15)23-21(26)19(24-13-3-2-4-14-24)20(25)16-7-9-17(22)10-8-16/h2-14H,1H3,(H-,23,25,26)/p+1
InChIKeyHVRZYBVQGWHGBU-UHFFFAOYSA-O
XLogP4.74
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797093
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135851126
1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715344

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135413098) is 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(NC(=S)C(=C(O)c2ccc(F)cc2)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is HVRZYBVQGWHGBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17FN2OS/c1-15-5-11-18(12-6-15)23-21(26)19(24-13-3-2-4-14-24)20(25)16-7-9-17(22)10-8-16/h2-14H,1H3,(H-,23,25,26)/p+1.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 365.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135413098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).