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

C25H26FN2OS+ — CID 135984228

IUPAC(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2OS/c1-25(2,3)20-13-15-28(16-14-20)22(23(29)19-9-11-21(26)12-10-19)24(30)27-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1
InChIKeyBVPLIFQEBMSZLV-UHFFFAOYSA-O
MW421.56 g/mol
LogP5.41
Rot. Bonds5

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

(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (PubChem CID 135984228) has the molecular formula C25H26FN2OS+ and a molecular weight of 421.56 g/mol. Its IUPAC name is (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
PubChem CID135984228
Molecular FormulaC25H26FN2OS+
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2OS/c1-25(2,3)20-13-15-28(16-14-20)22(23(29)19-9-11-21(26)12-10-19)24(30)27-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1
InChIKeyBVPLIFQEBMSZLV-UHFFFAOYSA-O
XLogP5.41
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.41
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)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
CID 135891064
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
CID 135906834
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135501973
(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
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135949722
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135558432
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The IUPAC name of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide (CID 135984228) is (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide.
What is the SMILES notation for (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The canonical SMILES for (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(\O)c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
The InChIKey is BVPLIFQEBMSZLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25FN2OS/c1-25(2,3)20-13-15-28(16-14-20)22(23(29)19-9-11-21(26)12-10-19)24(30)27-17-18-7-5-4-6-8-18/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-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide?
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide has a molecular weight of 421.56 g/mol, XLogP of 5.41, 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-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 135984228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).