4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione

C18H17FN3OS+ — CID 176539886

IUPAC4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
SMILESCC1(O)NC(=S)C(=C=N)C(c2ccccc2F)C1[n+]1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-18(23)16(22-9-5-2-6-10-22)15(13(11-20)17(24)21-18)12-7-3-4-8-14(12)19/h2-10,15-16,20,23H,1H3/p+1
InChIKeyVCDFWMGFTMAOCV-UHFFFAOYSA-O
MW342.42 g/mol
LogP2.25
Rot. Bonds2

About 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione

4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione (PubChem CID 176539886) has the molecular formula C18H17FN3OS+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
PubChem CID176539886
Molecular FormulaC18H17FN3OS+
Molecular Weight342.42 g/mol
Exact Mass342.11
IUPAC Name4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
SMILESCC1(O)NC(=S)C(=C=N)C(c2ccccc2F)C1[n+]1ccccc1
InChIInChI=1S/C18H16FN3OS/c1-18(23)16(22-9-5-2-6-10-22)15(13(11-20)17(24)21-18)12-7-3-4-8-14(12)19/h2-10,15-16,20,23H,1H3/p+1
InChIKeyVCDFWMGFTMAOCV-UHFFFAOYSA-O
XLogP2.25
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.25
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

(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
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
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
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
2-(2-fluorophenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82112065
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The IUPAC name of 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione (CID 176539886) is 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione.
What is the SMILES notation for 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The canonical SMILES for 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione is CC1(O)NC(=S)C(=C=N)C(c2ccccc2F)C1[n+]1ccccc1.
What is the InChIKey of 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
The InChIKey is VCDFWMGFTMAOCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16FN3OS/c1-18(23)16(22-9-5-2-6-10-22)15(13(11-20)17(24)21-18)12-7-3-4-8-14(12)19/h2-10,15-16,20,23H,1H3/p+1.
What are the key properties of 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione?
4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione has a molecular weight of 342.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione is sourced from PubChem (CID 176539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).