5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione

C15H17NOS3 — CID 139658202

IUPAC5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1ccc(-c2cc(=S)ss2)cc1CN1CCCCC1
InChIInChI=1S/C15H17NOS3/c17-13-5-4-11(14-9-15(18)20-19-14)8-12(13)10-16-6-2-1-3-7-16/h4-5,8-9,17H,1-3,6-7,10H2
InChIKeySXHLGAUPYRTNIU-UHFFFAOYSA-N
MW323.51 g/mol
LogP4.90
Rot. Bonds3

About 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione

5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione (PubChem CID 139658202) has the molecular formula C15H17NOS3 and a molecular weight of 323.51 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
PubChem CID139658202
Molecular FormulaC15H17NOS3
Molecular Weight323.51 g/mol
Exact Mass323.05
IUPAC Name5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1ccc(-c2cc(=S)ss2)cc1CN1CCCCC1
InChIInChI=1S/C15H17NOS3/c17-13-5-4-11(14-9-15(18)20-19-14)8-12(13)10-16-6-2-1-3-7-16/h4-5,8-9,17H,1-3,6-7,10H2
InChIKeySXHLGAUPYRTNIU-UHFFFAOYSA-N
XLogP4.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658139
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658251
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 3694929
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
CID 46837995
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657976
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione (CID 139658202) is 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione is Oc1ccc(-c2cc(=S)ss2)cc1CN1CCCCC1.
What is the InChIKey of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione?
The InChIKey is SXHLGAUPYRTNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS3/c17-13-5-4-11(14-9-15(18)20-19-14)8-12(13)10-16-6-2-1-3-7-16/h4-5,8-9,17H,1-3,6-7,10H2.
What are the key properties of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione?
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione has a molecular weight of 323.51 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione is sourced from PubChem (CID 139658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).