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

C21H19N2OS+ — CID 135539661

IUPAC(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H18N2OS/c1-16-10-12-17(13-11-16)20(24)19(23-14-6-3-7-15-23)21(25)22-18-8-4-2-5-9-18/h2-15H,1H3,(H-,22,24,25)/p+1
InChIKeyCEACGMGFPCYVQZ-UHFFFAOYSA-O
MW347.46 g/mol
LogP4.61
Rot. Bonds4

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

(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135539661) has the molecular formula C21H19N2OS+ and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135539661
Molecular FormulaC21H19N2OS+
Molecular Weight347.46 g/mol
Exact Mass347.12
IUPAC Name(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H18N2OS/c1-16-10-12-17(13-11-16)20(24)19(23-14-6-3-7-15-23)21(25)22-18-8-4-2-5-9-18/h2-15H,1H3,(H-,22,24,25)/p+1
InChIKeyCEACGMGFPCYVQZ-UHFFFAOYSA-O
XLogP4.61
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.61
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'}

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Related Compounds

3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797093
(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)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135539661) is (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(/C(O)=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)cc1.
What is the InChIKey of (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is CEACGMGFPCYVQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2OS/c1-16-10-12-17(13-11-16)20(24)19(23-14-6-3-7-15-23)21(25)22-18-8-4-2-5-9-18/h2-15H,1H3,(H-,22,24,25)/p+1.
What are the key properties of (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 347.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135539661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).