3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

C22H18F3N2OS+ — CID 135512110

IUPAC3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1ccc(C(O)=C(C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H17F3N2OS/c1-15-8-10-16(11-9-15)20(28)19(27-12-3-2-4-13-27)21(29)26-18-7-5-6-17(14-18)22(23,24)25/h2-14H,1H3,(H-,26,28,29)/p+1
InChIKeyNEOSTAFWKJXMCN-UHFFFAOYSA-O
MW415.46 g/mol
LogP5.62
Rot. Bonds4

About 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 135512110) has the molecular formula C22H18F3N2OS+ and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
PubChem CID135512110
Molecular FormulaC22H18F3N2OS+
Molecular Weight415.46 g/mol
Exact Mass415.11
IUPAC Name3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1ccc(C(O)=C(C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H17F3N2OS/c1-15-8-10-16(11-9-15)20(28)19(27-12-3-2-4-13-27)21(29)26-18-7-5-6-17(14-18)22(23,24)25/h2-14H,1H3,(H-,26,28,29)/p+1
InChIKeyNEOSTAFWKJXMCN-UHFFFAOYSA-O
XLogP5.62
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.62
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-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-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
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135982892
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate
CID 4836193
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?
The IUPAC name of 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 135512110) is 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.
What is the SMILES notation for 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?
The canonical SMILES for 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is Cc1ccc(C(O)=C(C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?
The InChIKey is NEOSTAFWKJXMCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17F3N2OS/c1-15-8-10-16(11-9-15)20(28)19(27-12-3-2-4-13-27)21(29)26-18-7-5-6-17(14-18)22(23,24)25/h2-14H,1H3,(H-,26,28,29)/p+1.
What are the key properties of 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?
3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 415.46 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 135512110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).