4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione

C17H21NO2S3 — CID 139657848

IUPAC4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2ccc(O)c(CN3CCC(O)CC3)c2)ssc1=S
InChIInChI=1S/C17H21NO2S3/c1-2-14-16(22-23-17(14)21)11-3-4-15(20)12(9-11)10-18-7-5-13(19)6-8-18/h3-4,9,13,19-20H,2,5-8,10H2,1H3
InChIKeyMEBXBXWEVAIWTH-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.43
Rot. Bonds4

About 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione

4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione (PubChem CID 139657848) has the molecular formula C17H21NO2S3 and a molecular weight of 367.56 g/mol. Its IUPAC name is 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
PubChem CID139657848
Molecular FormulaC17H21NO2S3
Molecular Weight367.56 g/mol
Exact Mass367.07
IUPAC Name4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2ccc(O)c(CN3CCC(O)CC3)c2)ssc1=S
InChIInChI=1S/C17H21NO2S3/c1-2-14-16(22-23-17(14)21)11-3-4-15(20)12(9-11)10-18-7-5-13(19)6-8-18/h3-4,9,13,19-20H,2,5-8,10H2,1H3
InChIKeyMEBXBXWEVAIWTH-UHFFFAOYSA-N
XLogP4.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.43
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

4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one
CID 139657781
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
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-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658150
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione (CID 139657848) is 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione is CCc1c(-c2ccc(O)c(CN3CCC(O)CC3)c2)ssc1=S.
What is the InChIKey of 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione?
The InChIKey is MEBXBXWEVAIWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S3/c1-2-14-16(22-23-17(14)21)11-3-4-15(20)12(9-11)10-18-7-5-13(19)6-8-18/h3-4,9,13,19-20H,2,5-8,10H2,1H3.
What are the key properties of 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione?
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione has a molecular weight of 367.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139657848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).