(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide

C25H26ClN2OS+ — CID 135906834

IUPAC(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H25ClN2OS/c1-25(2,3)20-12-14-28(15-13-20)22(23(29)19-10-7-11-21(26)16-19)24(30)27-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1
InChIKeyKGLDKANQAUZXFG-UHFFFAOYSA-O
MW438.02 g/mol
LogP5.93
Rot. Bonds5

About (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide

(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide (PubChem CID 135906834) has the molecular formula C25H26ClN2OS+ and a molecular weight of 438.02 g/mol. Its IUPAC name is (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
PubChem CID135906834
Molecular FormulaC25H26ClN2OS+
Molecular Weight438.02 g/mol
Exact Mass437.14
IUPAC Name(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H25ClN2OS/c1-25(2,3)20-12-14-28(15-13-20)22(23(29)19-10-7-11-21(26)16-19)24(30)27-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1
InChIKeyKGLDKANQAUZXFG-UHFFFAOYSA-O
XLogP5.93
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 55.93
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)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135984228
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
CID 135931458
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
CID 135891064
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135464019
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135949722
3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
CID 135521050
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982722
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide?
The IUPAC name of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide (CID 135906834) is (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide.
What is the SMILES notation for (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide?
The canonical SMILES for (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide?
The InChIKey is KGLDKANQAUZXFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN2OS/c1-25(2,3)20-12-14-28(15-13-20)22(23(29)19-10-7-11-21(26)16-19)24(30)27-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1.
What are the key properties of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide?
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide has a molecular weight of 438.02 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 135906834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).