(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide

C18H18FN2OS+ — CID 135558432

IUPAC(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
SMILESC=CCNC(=S)/C(=C(\O)c1ccc(F)cc1)[n+]1cccc(C)c1
InChIInChI=1S/C18H17FN2OS/c1-3-10-20-18(23)16(21-11-4-5-13(2)12-21)17(22)14-6-8-15(19)9-7-14/h3-9,11-12H,1,10H2,2H3,(H-,20,22,23)/p+1
InChIKeyOXBAGJARWBKGNF-UHFFFAOYSA-O
MW329.42 g/mol
LogP3.41
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide

(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide (PubChem CID 135558432) has the molecular formula C18H18FN2OS+ and a molecular weight of 329.42 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
PubChem CID135558432
Molecular FormulaC18H18FN2OS+
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
SMILESC=CCNC(=S)/C(=C(\O)c1ccc(F)cc1)[n+]1cccc(C)c1
InChIInChI=1S/C18H17FN2OS/c1-3-10-20-18(23)16(21-11-4-5-13(2)12-21)17(22)14-6-8-15(19)9-7-14/h3-9,11-12H,1,10H2,2H3,(H-,20,22,23)/p+1
InChIKeyOXBAGJARWBKGNF-UHFFFAOYSA-O
XLogP3.41
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
(E)-1-(4-tert-butylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-(prop-2-enylamino)-3-sulfanylideneprop-1-en-1-olate
CID 18231099
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136577303
(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-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135516184
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide (CID 135558432) is (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide is C=CCNC(=S)/C(=C(\O)c1ccc(F)cc1)[n+]1cccc(C)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide?
The InChIKey is OXBAGJARWBKGNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17FN2OS/c1-3-10-20-18(23)16(21-11-4-5-13(2)12-21)17(22)14-6-8-15(19)9-7-14/h3-9,11-12H,1,10H2,2H3,(H-,20,22,23)/p+1.
What are the key properties of (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide?
(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide has a molecular weight of 329.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide is sourced from PubChem (CID 135558432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).