[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide

C17H12FN3OS — CID 135461591

IUPAC[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=S)NC(=O)C([n+]2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS/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/h1-9,14-15H,(H,20,22,23)
InChIKeyNVDADDPOCSNBAU-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.06
Rot. Bonds2

About [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide

[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide (PubChem CID 135461591) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
PubChem CID135461591
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=S)NC(=O)C([n+]2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS/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/h1-9,14-15H,(H,20,22,23)
InChIKeyNVDADDPOCSNBAU-UHFFFAOYSA-N
XLogP2.06
TPSA55.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
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
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
(3R,4S)-4-(4-fluorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110959
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide?
The IUPAC name of [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide (CID 135461591) is [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide.
What is the SMILES notation for [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide?
The canonical SMILES for [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide is [N-]=C=C1C(=S)NC(=O)C([n+]2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide?
The InChIKey is NVDADDPOCSNBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/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/h1-9,14-15H,(H,20,22,23).
What are the key properties of [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide?
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide has a molecular weight of 325.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide is sourced from PubChem (CID 135461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).