(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione

C17H14N3OS2+ — CID 176543267

IUPAC(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
SMILESN=C=C1C(=S)NC(=S)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C17H13N3OS2/c18-10-13-14(11-4-6-12(21)7-5-11)15(17(23)19-16(13)22)20-8-2-1-3-9-20/h1-9,14-15,18H,(H-,19,21,22,23)/p+1/t14-,15+/m1/s1
InChIKeySVFRKFCWWJYUDW-CABCVRRESA-O
MW340.45 g/mol
LogP2.44
Rot. Bonds2

About (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione

(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione (PubChem CID 176543267) has the molecular formula C17H14N3OS2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione.

Molecular Properties

Compound Name(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
PubChem CID176543267
Molecular FormulaC17H14N3OS2+
Molecular Weight340.45 g/mol
Exact Mass340.06
IUPAC Name(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
SMILESN=C=C1C(=S)NC(=S)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C17H13N3OS2/c18-10-13-14(11-4-6-12(21)7-5-11)15(17(23)19-16(13)22)20-8-2-1-3-9-20/h1-9,14-15,18H,(H-,19,21,22,23)/p+1/t14-,15+/m1/s1
InChIKeySVFRKFCWWJYUDW-CABCVRRESA-O
XLogP2.44
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
CID 176529223
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7312985
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176516776

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione?
The IUPAC name of (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione (CID 176543267) is (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione.
What is the SMILES notation for (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione?
The canonical SMILES for (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione is N=C=C1C(=S)NC(=S)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione?
The InChIKey is SVFRKFCWWJYUDW-CABCVRRESA-O. The full InChI is InChI=1S/C17H13N3OS2/c18-10-13-14(11-4-6-12(21)7-5-11)15(17(23)19-16(13)22)20-8-2-1-3-9-20/h1-9,14-15,18H,(H-,19,21,22,23)/p+1/t14-,15+/m1/s1.
What are the key properties of (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione?
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione has a molecular weight of 340.45 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione is sourced from PubChem (CID 176543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).