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

C16H20N2O2S3 — CID 139658139

IUPAC5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESOCCN1CCN(Cc2cc(-c3cc(=S)ss3)ccc2O)CC1
InChIInChI=1S/C16H20N2O2S3/c19-8-7-17-3-5-18(6-4-17)11-13-9-12(1-2-14(13)20)15-10-16(21)23-22-15/h1-2,9-10,19-20H,3-8,11H2
InChIKeyZRINFOWKNNACGJ-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.02
Rot. Bonds5

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

5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione (PubChem CID 139658139) has the molecular formula C16H20N2O2S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
PubChem CID139658139
Molecular FormulaC16H20N2O2S3
Molecular Weight368.55 g/mol
Exact Mass368.07
IUPAC Name5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESOCCN1CCN(Cc2cc(-c3cc(=S)ss3)ccc2O)CC1
InChIInChI=1S/C16H20N2O2S3/c19-8-7-17-3-5-18(6-4-17)11-13-9-12(1-2-14(13)20)15-10-16(21)23-22-15/h1-2,9-10,19-20H,3-8,11H2
InChIKeyZRINFOWKNNACGJ-UHFFFAOYSA-N
XLogP3.02
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
CID 139658202
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658251
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657976
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
CID 135882148
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione (CID 139658139) is 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione is OCCN1CCN(Cc2cc(-c3cc(=S)ss3)ccc2O)CC1.
What is the InChIKey of 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The InChIKey is ZRINFOWKNNACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S3/c19-8-7-17-3-5-18(6-4-17)11-13-9-12(1-2-14(13)20)15-10-16(21)23-22-15/h1-2,9-10,19-20H,3-8,11H2.
What are the key properties of 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione has a molecular weight of 368.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139658139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).