2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial

C22H23NO2S2 — CID 57307167

IUPAC2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial
SMILESOc1ccc(OCC=C2CCCCC2(c2cccnc2)C(C=S)C=S)cc1
InChIInChI=1S/C22H23NO2S2/c24-20-6-8-21(9-7-20)25-13-10-17-4-1-2-11-22(17,19(15-26)16-27)18-5-3-12-23-14-18/h3,5-10,12,14-16,19,24H,1-2,4,11,13H2
InChIKeyAGPCBFLQWGQESL-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.22
Rot. Bonds7

About 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial

2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial (PubChem CID 57307167) has the molecular formula C22H23NO2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial.

Molecular Properties

Compound Name2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial
PubChem CID57307167
Molecular FormulaC22H23NO2S2
Molecular Weight397.57 g/mol
Exact Mass397.12
IUPAC Name2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial
SMILESOc1ccc(OCC=C2CCCCC2(c2cccnc2)C(C=S)C=S)cc1
InChIInChI=1S/C22H23NO2S2/c24-20-6-8-21(9-7-20)25-13-10-17-4-1-2-11-22(17,19(15-26)16-27)18-5-3-12-23-14-18/h3,5-10,12,14-16,19,24H,1-2,4,11,13H2
InChIKeyAGPCBFLQWGQESL-UHFFFAOYSA-N
XLogP5.22
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
CID 54110171
(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10039138
(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876069
(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10340768
1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 167570830
3-(1-phenylcyclopentyl)oxypyridine
CID 172995186
3-(1-fluorocyclobutyl)pyridine
CID 158766896
2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54373216
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876108
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54302302

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial?
The IUPAC name of 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial (CID 57307167) is 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial.
What is the SMILES notation for 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial?
The canonical SMILES for 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial is Oc1ccc(OCC=C2CCCCC2(c2cccnc2)C(C=S)C=S)cc1.
What is the InChIKey of 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial?
The InChIKey is AGPCBFLQWGQESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2/c24-20-6-8-21(9-7-20)25-13-10-17-4-1-2-11-22(17,19(15-26)16-27)18-5-3-12-23-14-18/h3,5-10,12,14-16,19,24H,1-2,4,11,13H2.
What are the key properties of 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial?
2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial has a molecular weight of 397.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-hydroxyphenoxy)ethylidene]-1-pyridin-3-ylcyclohexyl]propanedithial is sourced from PubChem (CID 57307167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).