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

C23H23N2OS+ — CID 135797093

IUPAC3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)C(=C(O)c2ccc(C)c(C)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H22N2OS/c1-16-7-11-20(12-8-16)24-23(27)21(25-13-5-4-6-14-25)22(26)19-10-9-17(2)18(3)15-19/h4-15H,1-3H3,(H-,24,26,27)/p+1
InChIKeyHXVXOLLLUZBWEW-UHFFFAOYSA-O
MW375.52 g/mol
LogP5.22
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135797093) has the molecular formula C23H23N2OS+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135797093
Molecular FormulaC23H23N2OS+
Molecular Weight375.52 g/mol
Exact Mass375.15
IUPAC Name3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)C(=C(O)c2ccc(C)c(C)c2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H22N2OS/c1-16-7-11-20(12-8-16)24-23(27)21(25-13-5-4-6-14-25)22(26)19-10-9-17(2)18(3)15-19/h4-15H,1-3H3,(H-,24,26,27)/p+1
InChIKeyHXVXOLLLUZBWEW-UHFFFAOYSA-O
XLogP5.22
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.22
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

(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
N-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
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
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
(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
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982927

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135797093) is 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccc(NC(=S)C(=C(O)c2ccc(C)c(C)c2)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is HXVXOLLLUZBWEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N2OS/c1-16-7-11-20(12-8-16)24-23(27)21(25-13-5-4-6-14-25)22(26)19-10-9-17(2)18(3)15-19/h4-15H,1-3H3,(H-,24,26,27)/p+1.
What are the key properties of 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 375.52 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135797093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).