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

C18H19N4OS+ — CID 176520739

IUPAC(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione
SMILESCc1cccc[n+]1C1[C@@H](c2cccnc2)C(=C=N)C(=S)N[C@]1(C)O
InChIInChI=1S/C18H18N4OS/c1-12-6-3-4-9-22(12)16-15(13-7-5-8-20-11-13)14(10-19)17(24)21-18(16,2)23/h3-9,11,15-16,19,23H,1-2H3/p+1/t15-,16?,18+/m0/s1
InChIKeyCPRMHSSRTMGLDI-NANQTSIFSA-O
MW339.44 g/mol
LogP1.82
Rot. Bonds2

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

(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione (PubChem CID 176520739) has the molecular formula C18H19N4OS+ and a molecular weight of 339.44 g/mol. Its IUPAC name is (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione.

Molecular Properties

Compound Name(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione
PubChem CID176520739
Molecular FormulaC18H19N4OS+
Molecular Weight339.44 g/mol
Exact Mass339.13
IUPAC Name(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione
SMILESCc1cccc[n+]1C1[C@@H](c2cccnc2)C(=C=N)C(=S)N[C@]1(C)O
InChIInChI=1S/C18H18N4OS/c1-12-6-3-4-9-22(12)16-15(13-7-5-8-20-11-13)14(10-19)17(24)21-18(16,2)23/h3-9,11,15-16,19,23H,1-2H3/p+1/t15-,16?,18+/m0/s1
InChIKeyCPRMHSSRTMGLDI-NANQTSIFSA-O
XLogP1.82
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.82
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

(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
(2R,3S,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99720935
1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 45066470
(4R)-5,5-dimethyl-3-oxido-4-phenyl-2-pyridin-3-ylimidazolidin-4-ol
CID 163141041
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397
CID 87171293
CID 87171293
[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1185452
1-methyl-2-pyridin-3-ylcyclopropane-1-carbonitrile
CID 116842082
methyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766588
methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766587
3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine
CID 2850564

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione?
The IUPAC name of (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione (CID 176520739) is (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione.
What is the SMILES notation for (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione?
The canonical SMILES for (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione is Cc1cccc[n+]1C1[C@@H](c2cccnc2)C(=C=N)C(=S)N[C@]1(C)O.
What is the InChIKey of (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione?
The InChIKey is CPRMHSSRTMGLDI-NANQTSIFSA-O. The full InChI is InChI=1S/C18H18N4OS/c1-12-6-3-4-9-22(12)16-15(13-7-5-8-20-11-13)14(10-19)17(24)21-18(16,2)23/h3-9,11,15-16,19,23H,1-2H3/p+1/t15-,16?,18+/m0/s1.
What are the key properties of (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione?
(4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione has a molecular weight of 339.44 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-(2-methylpyridin-1-ium-1-yl)-4-pyridin-3-ylpiperidine-2-thione is sourced from PubChem (CID 176520739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).