[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide

C19H24N4O2S — CID 162226990

IUPAC[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3cccc([NH+]=O)c3)CC2)c1.[OH-]
InChIInChI=1S/C19H22N4OS.H2O/c1-14-10-15(2)20-17(11-14)13-19(25)23-8-6-22(7-9-23)18-5-3-4-16(12-18)21-24;/h3-5,10-12H,6-9,13H2,1-2H3;1H2
InChIKeyCAKGBCWXFABDBG-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.69
Rot. Bonds4

About [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide

[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide (PubChem CID 162226990) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
PubChem CID162226990
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3cccc([NH+]=O)c3)CC2)c1.[OH-]
InChIInChI=1S/C19H22N4OS.H2O/c1-14-10-15(2)20-17(11-14)13-19(25)23-8-6-22(7-9-23)18-5-3-4-16(12-18)21-24;/h3-5,10-12H,6-9,13H2,1-2H3;1H2
InChIKeyCAKGBCWXFABDBG-UHFFFAOYSA-N
XLogP1.69
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 159352472
4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
CID 159587987
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
CID 149293097
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 110854166
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27041100
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1323719
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The IUPAC name of [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide (CID 162226990) is [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide.
What is the SMILES notation for [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The canonical SMILES for [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide is Cc1cc(C)nc(CC(=S)N2CCN(c3cccc([NH+]=O)c3)CC2)c1.[OH-].
What is the InChIKey of [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The InChIKey is CAKGBCWXFABDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.H2O/c1-14-10-15(2)20-17(11-14)13-19(25)23-8-6-22(7-9-23)18-5-3-4-16(12-18)21-24;/h3-5,10-12H,6-9,13H2,1-2H3;1H2.
What are the key properties of [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide?
[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide has a molecular weight of 372.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide is sourced from PubChem (CID 162226990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).