4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione

C22H24N2OS3 — CID 139658032

IUPAC4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCN1CCN(Cc2cc(-c3ssc(=S)c3Cc3ccccc3)ccc2O)CC1
InChIInChI=1S/C22H24N2OS3/c1-23-9-11-24(12-10-23)15-18-14-17(7-8-20(18)25)21-19(22(26)28-27-21)13-16-5-3-2-4-6-16/h2-8,14,25H,9-13,15H2,1H3
InChIKeyXHCQHCJHKFFMKJ-UHFFFAOYSA-N
MW428.65 g/mol
LogP5.25
Rot. Bonds5

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

4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione (PubChem CID 139658032) has the molecular formula C22H24N2OS3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
PubChem CID139658032
Molecular FormulaC22H24N2OS3
Molecular Weight428.65 g/mol
Exact Mass428.11
IUPAC Name4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCN1CCN(Cc2cc(-c3ssc(=S)c3Cc3ccccc3)ccc2O)CC1
InChIInChI=1S/C22H24N2OS3/c1-23-9-11-24(12-10-23)15-18-14-17(7-8-20(18)25)21-19(22(26)28-27-21)13-16-5-3-2-4-6-16/h2-8,14,25H,9-13,15H2,1H3
InChIKeyXHCQHCJHKFFMKJ-UHFFFAOYSA-N
XLogP5.25
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
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
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
CID 135882148
1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139658318

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione (CID 139658032) is 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione is CN1CCN(Cc2cc(-c3ssc(=S)c3Cc3ccccc3)ccc2O)CC1.
What is the InChIKey of 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione?
The InChIKey is XHCQHCJHKFFMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS3/c1-23-9-11-24(12-10-23)15-18-14-17(7-8-20(18)25)21-19(22(26)28-27-21)13-16-5-3-2-4-6-16/h2-8,14,25H,9-13,15H2,1H3.
What are the key properties of 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione?
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione has a molecular weight of 428.65 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139658032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).