(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione

C23H19FN3OS+ — CID 176523752

IUPAC(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
SMILESN=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,25,28H/p+1/t20-,21+,23+/m0/s1
InChIKeyXYYARDNKBMOIPF-QZNHQXDQSA-O
MW404.49 g/mol
LogP3.39
Rot. Bonds3

About (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione

(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione (PubChem CID 176523752) has the molecular formula C23H19FN3OS+ and a molecular weight of 404.49 g/mol. Its IUPAC name is (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione.

Molecular Properties

Compound Name(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
PubChem CID176523752
Molecular FormulaC23H19FN3OS+
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
SMILESN=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,25,28H/p+1/t20-,21+,23+/m0/s1
InChIKeyXYYARDNKBMOIPF-QZNHQXDQSA-O
XLogP3.39
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
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

4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176539886
5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione
CID 176524217
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
CID 176529223
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 126456676
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
(2S,3S,4R)-4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1243407
(4R,5R,6R)-6-(2-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 7745838
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750
(3S,4S,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-4-(2-fluorophenyl)-6-hydroxy-5-pyridin-1-ium-1-yl-4,5-dihydro-3H-pyridine-3-carbonitrile
CID 7417965

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The IUPAC name of (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione (CID 176523752) is (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione.
What is the SMILES notation for (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The canonical SMILES for (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione is N=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1F.
What is the InChIKey of (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The InChIKey is XYYARDNKBMOIPF-QZNHQXDQSA-O. The full InChI is InChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,25,28H/p+1/t20-,21+,23+/m0/s1.
What are the key properties of (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione has a molecular weight of 404.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione is sourced from PubChem (CID 176523752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).