5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione

C24H27NO2S3 — CID 139658150

IUPAC5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2c(-c3ccc(O)c(CN4CCCCC4CCO)c3)ssc2=S)cc1
InChIInChI=1S/C24H27NO2S3/c1-16-5-7-17(8-6-16)22-23(29-30-24(22)28)18-9-10-21(27)19(14-18)15-25-12-3-2-4-20(25)11-13-26/h5-10,14,20,26-27H,2-4,11-13,15H2,1H3
InChIKeyUQGXUGWWACCDPE-UHFFFAOYSA-N
MW457.69 g/mol
LogP6.62
Rot. Bonds6

About 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione

5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione (PubChem CID 139658150) has the molecular formula C24H27NO2S3 and a molecular weight of 457.69 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
PubChem CID139658150
Molecular FormulaC24H27NO2S3
Molecular Weight457.69 g/mol
Exact Mass457.12
IUPAC Name5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2c(-c3ccc(O)c(CN4CCCCC4CCO)c3)ssc2=S)cc1
InChIInChI=1S/C24H27NO2S3/c1-16-5-7-17(8-6-16)22-23(29-30-24(22)28)18-9-10-21(27)19(14-18)15-25-12-3-2-4-20(25)11-13-26/h5-10,14,20,26-27H,2-4,11-13,15H2,1H3
InChIKeyUQGXUGWWACCDPE-UHFFFAOYSA-N
XLogP6.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658119
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
4-methyl-2-[[2-(methylaminomethyl)piperidin-1-yl]methyl]phenol
CID 63325311
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-(3,6-dimethylpyrazin-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
CID 135914453
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-pyridin-2-ylphenol
CID 135950417
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 62469020

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione (CID 139658150) is 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione is Cc1ccc(-c2c(-c3ccc(O)c(CN4CCCCC4CCO)c3)ssc2=S)cc1.
What is the InChIKey of 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?
The InChIKey is UQGXUGWWACCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S3/c1-16-5-7-17(8-6-16)22-23(29-30-24(22)28)18-9-10-21(27)19(14-18)15-25-12-3-2-4-20(25)11-13-26/h5-10,14,20,26-27H,2-4,11-13,15H2,1H3.
What are the key properties of 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?
5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione has a molecular weight of 457.69 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione is sourced from PubChem (CID 139658150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).