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

C17H16BrN2OS+ — CID 135498670

IUPAC3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1
InChIInChI=1S/C17H15BrN2OS/c1-2-10-19-17(22)15(20-11-6-3-7-12-20)16(21)13-8-4-5-9-14(13)18/h2-9,11-12H,1,10H2,(H-,19,21,22)/p+1
InChIKeySQWNPVOMGNWSEN-UHFFFAOYSA-O
MW376.30 g/mol
LogP3.72
Rot. Bonds5

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

3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135498670) has the molecular formula C17H16BrN2OS+ and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135498670
Molecular FormulaC17H16BrN2OS+
Molecular Weight376.30 g/mol
Exact Mass375.02
IUPAC Name3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1
InChIInChI=1S/C17H15BrN2OS/c1-2-10-19-17(22)15(20-11-6-3-7-12-20)16(21)13-8-4-5-9-14(13)18/h2-9,11-12H,1,10H2,(H-,19,21,22)/p+1
InChIKeySQWNPVOMGNWSEN-UHFFFAOYSA-O
XLogP3.72
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.72
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

3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
(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
(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135558432
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6273350
(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 42992908
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135756690
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 42994260
2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 56697251
N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135517775

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135498670) is 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is C=CCNC(=S)C(=C(O)c1ccccc1Br)[n+]1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is SQWNPVOMGNWSEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15BrN2OS/c1-2-10-19-17(22)15(20-11-6-3-7-12-20)16(21)13-8-4-5-9-14(13)18/h2-9,11-12H,1,10H2,(H-,19,21,22)/p+1.
What are the key properties of 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 376.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135498670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).