3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C16H16BrN2OS+ — CID 135447913

IUPAC3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-2-18-16(21)14(19-10-6-3-7-11-19)15(20)12-8-4-5-9-13(12)17/h3-11H,2H2,1H3,(H-,18,20,21)/p+1
InChIKeyWNNQPWUXKVNTQK-UHFFFAOYSA-O
MW364.29 g/mol
LogP3.56
Rot. Bonds4

About 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135447913) has the molecular formula C16H16BrN2OS+ and a molecular weight of 364.29 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135447913
Molecular FormulaC16H16BrN2OS+
Molecular Weight364.29 g/mol
Exact Mass363.02
IUPAC Name3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-2-18-16(21)14(19-10-6-3-7-11-19)15(20)12-8-4-5-9-13(12)17/h3-11H,2H2,1H3,(H-,18,20,21)/p+1
InChIKeyWNNQPWUXKVNTQK-UHFFFAOYSA-O
XLogP3.56
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.56
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

3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135464019
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 42994260
(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 42992908
(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135447913) is 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is WNNQPWUXKVNTQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15BrN2OS/c1-2-18-16(21)14(19-10-6-3-7-11-19)15(20)12-8-4-5-9-13(12)17/h3-11H,2H2,1H3,(H-,18,20,21)/p+1.
What are the key properties of 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 364.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135447913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).