(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione

C16H16N3OS2+ — CID 176529223

IUPAC(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
SMILESC[C@]1(O)NC(=S)C(=C=N)[C@H](c2ccsc2)[C@H]1[n+]1ccccc1
InChIInChI=1S/C16H15N3OS2/c1-16(20)14(19-6-3-2-4-7-19)13(11-5-8-22-10-11)12(9-17)15(21)18-16/h2-8,10,13-14,17,20H,1H3/p+1/t13-,14+,16+/m0/s1
InChIKeyKZFNOVXSRFLLLF-SQWLQELKSA-O
MW330.46 g/mol
LogP2.17
Rot. Bonds2

About (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione

(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione (PubChem CID 176529223) has the molecular formula C16H16N3OS2+ and a molecular weight of 330.46 g/mol. Its IUPAC name is (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione.

Molecular Properties

Compound Name(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
PubChem CID176529223
Molecular FormulaC16H16N3OS2+
Molecular Weight330.46 g/mol
Exact Mass330.07
IUPAC Name(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
SMILESC[C@]1(O)NC(=S)C(=C=N)[C@H](c2ccsc2)[C@H]1[n+]1ccccc1
InChIInChI=1S/C16H15N3OS2/c1-16(20)14(19-6-3-2-4-7-19)13(11-5-8-22-10-11)12(9-17)15(21)18-16/h2-8,10,13-14,17,20H,1H3/p+1/t13-,14+,16+/m0/s1
InChIKeyKZFNOVXSRFLLLF-SQWLQELKSA-O
XLogP2.17
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.17
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

4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176539886
(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione
CID 176520739
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
(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,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5284716
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176516776
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5088195

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione?
The IUPAC name of (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione (CID 176529223) is (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione.
What is the SMILES notation for (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione?
The canonical SMILES for (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione is C[C@]1(O)NC(=S)C(=C=N)[C@H](c2ccsc2)[C@H]1[n+]1ccccc1.
What is the InChIKey of (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione?
The InChIKey is KZFNOVXSRFLLLF-SQWLQELKSA-O. The full InChI is InChI=1S/C16H15N3OS2/c1-16(20)14(19-6-3-2-4-7-19)13(11-5-8-22-10-11)12(9-17)15(21)18-16/h2-8,10,13-14,17,20H,1H3/p+1/t13-,14+,16+/m0/s1.
What are the key properties of (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione?
(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione has a molecular weight of 330.46 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione is sourced from PubChem (CID 176529223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).