(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one

C17H13BrN3OS+ — CID 176522848

IUPAC(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3OS/c18-12-6-4-11(5-7-12)14-13(10-19)17(23)20-16(22)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1
InChIKeyJQXZIJPYECJZON-LSDHHAIUSA-O
MW387.28 g/mol
LogP2.69
Rot. Bonds2

About (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one

(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one (PubChem CID 176522848) has the molecular formula C17H13BrN3OS+ and a molecular weight of 387.28 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
PubChem CID176522848
Molecular FormulaC17H13BrN3OS+
Molecular Weight387.28 g/mol
Exact Mass386.00
IUPAC Name(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3OS/c18-12-6-4-11(5-7-12)14-13(10-19)17(23)20-16(22)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1
InChIKeyJQXZIJPYECJZON-LSDHHAIUSA-O
XLogP2.69
TPSA56.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518452
(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518450
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176516776
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one (CID 176522848) is (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one is N=C=C1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The InChIKey is JQXZIJPYECJZON-LSDHHAIUSA-O. The full InChI is InChI=1S/C17H12BrN3OS/c18-12-6-4-11(5-7-12)14-13(10-19)17(23)20-16(22)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one has a molecular weight of 387.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 176522848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).