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

C22H21N2OS+ — CID 135429866

IUPAC(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)Nc2cccc(C)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H20N2OS/c1-16-9-11-18(12-10-16)21(25)20(24-13-4-3-5-14-24)22(26)23-19-8-6-7-17(2)15-19/h3-15H,1-2H3,(H-,23,25,26)/p+1
InChIKeyDHDLPEZVYFPOML-UHFFFAOYSA-O
MW361.49 g/mol
LogP4.91
Rot. Bonds4

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

(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135429866) has the molecular formula C22H21N2OS+ and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135429866
Molecular FormulaC22H21N2OS+
Molecular Weight361.49 g/mol
Exact Mass361.14
IUPAC Name(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(/C(O)=C(\C(=S)Nc2cccc(C)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H20N2OS/c1-16-9-11-18(12-10-16)21(25)20(24-13-4-3-5-14-24)22(26)23-19-8-6-7-17(2)15-19/h3-15H,1-2H3,(H-,23,25,26)/p+1
InChIKeyDHDLPEZVYFPOML-UHFFFAOYSA-O
XLogP4.91
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.91
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 (Z)-3-hydroxy-N-(3-methylphenyl)-3-(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
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135512110
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135924665
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135429866) is (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(/C(O)=C(\C(=S)Nc2cccc(C)c2)[n+]2ccccc2)cc1.
What is the InChIKey of (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is DHDLPEZVYFPOML-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2OS/c1-16-9-11-18(12-10-16)21(25)20(24-13-4-3-5-14-24)22(26)23-19-8-6-7-17(2)15-19/h3-15H,1-2H3,(H-,23,25,26)/p+1.
What are the key properties of (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 361.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).