(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide

C21H19N2OS+ — CID 135890664

IUPAC(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccccc2)c1
InChIInChI=1S/C21H18N2OS/c1-16-9-8-14-23(15-16)19(20(24)17-10-4-2-5-11-17)21(25)22-18-12-6-3-7-13-18/h2-15H,1H3,(H-,22,24,25)/p+1
InChIKeyZFONTLCNISYIPS-UHFFFAOYSA-O
MW347.46 g/mol
LogP4.61
Rot. Bonds4

About (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide

(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide (PubChem CID 135890664) has the molecular formula C21H19N2OS+ and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
PubChem CID135890664
Molecular FormulaC21H19N2OS+
Molecular Weight347.46 g/mol
Exact Mass347.12
IUPAC Name(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccccc2)c1
InChIInChI=1S/C21H18N2OS/c1-16-9-8-14-23(15-16)19(20(24)17-10-4-2-5-11-17)21(25)22-18-12-6-3-7-13-18/h2-15H,1H3,(H-,22,24,25)/p+1
InChIKeyZFONTLCNISYIPS-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

(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135922764
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135516184
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide?
The IUPAC name of (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide (CID 135890664) is (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide?
The canonical SMILES for (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide is Cc1ccc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccccc2)c1.
What is the InChIKey of (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide?
The InChIKey is ZFONTLCNISYIPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2OS/c1-16-9-8-14-23(15-16)19(20(24)17-10-4-2-5-11-17)21(25)22-18-12-6-3-7-13-18/h2-15H,1H3,(H-,22,24,25)/p+1.
What are the key properties of (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide?
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-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 (Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide is sourced from PubChem (CID 135890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).