5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione

C27H42N4OS3 — CID 139658284

IUPAC5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
SMILESCCCCN1CCN(Cc2cc(-c3cc(=S)ss3)cc(CN3CCN(CCCC)CC3)c2O)CC1
InChIInChI=1S/C27H42N4OS3/c1-3-5-7-28-9-13-30(14-10-28)20-23-17-22(25-19-26(33)35-34-25)18-24(27(23)32)21-31-15-11-29(12-16-31)8-6-4-2/h17-19,32H,3-16,20-21H2,1-2H3
InChIKeyVMYAGOLRWBDKDX-UHFFFAOYSA-N
MW534.86 g/mol
LogP5.75
Rot. Bonds11

About 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione

5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione (PubChem CID 139658284) has the molecular formula C27H42N4OS3 and a molecular weight of 534.86 g/mol. Its IUPAC name is 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
PubChem CID139658284
Molecular FormulaC27H42N4OS3
Molecular Weight534.86 g/mol
Exact Mass534.25
IUPAC Name5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
SMILESCCCCN1CCN(Cc2cc(-c3cc(=S)ss3)cc(CN3CCN(CCCC)CC3)c2O)CC1
InChIInChI=1S/C27H42N4OS3/c1-3-5-7-28-9-13-30(14-10-28)20-23-17-22(25-19-26(33)35-34-25)18-24(27(23)32)21-31-15-11-29(12-16-31)8-6-4-2/h17-19,32H,3-16,20-21H2,1-2H3
InChIKeyVMYAGOLRWBDKDX-UHFFFAOYSA-N
XLogP5.75
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657976
5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658139
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
CID 139658202
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658251
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
4-bromo-2-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione?
The IUPAC name of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione (CID 139658284) is 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione is CCCCN1CCN(Cc2cc(-c3cc(=S)ss3)cc(CN3CCN(CCCC)CC3)c2O)CC1.
What is the InChIKey of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione?
The InChIKey is VMYAGOLRWBDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4OS3/c1-3-5-7-28-9-13-30(14-10-28)20-23-17-22(25-19-26(33)35-34-25)18-24(27(23)32)21-31-15-11-29(12-16-31)8-6-4-2/h17-19,32H,3-16,20-21H2,1-2H3.
What are the key properties of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione?
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione has a molecular weight of 534.86 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione is sourced from PubChem (CID 139658284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).