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

C33H46N4OS3 — CID 139657804

IUPAC5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
SMILESCCCCN1CCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)cc(CN3CCN(CCCC)CC3)c2O)CC1
InChIInChI=1S/C33H46N4OS3/c1-3-5-12-34-14-18-36(19-15-34)24-28-22-27(32-30(33(39)41-40-32)26-10-8-7-9-11-26)23-29(31(28)38)25-37-20-16-35(17-21-37)13-6-4-2/h7-11,22-23,38H,3-6,12-21,24-25H2,1-2H3
InChIKeyJERJDRRIZGPNQZ-UHFFFAOYSA-N
MW610.96 g/mol
LogP7.41
Rot. Bonds12

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

5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione (PubChem CID 139657804) has the molecular formula C33H46N4OS3 and a molecular weight of 610.96 g/mol. Its IUPAC name is 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
PubChem CID139657804
Molecular FormulaC33H46N4OS3
Molecular Weight610.96 g/mol
Exact Mass610.28
IUPAC Name5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
SMILESCCCCN1CCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)cc(CN3CCN(CCCC)CC3)c2O)CC1
InChIInChI=1S/C33H46N4OS3/c1-3-5-12-34-14-18-36(19-15-34)24-28-22-27(32-30(33(39)41-40-32)26-10-8-7-9-11-26)23-29(31(28)38)25-37-20-16-35(17-21-37)13-6-4-2/h7-11,22-23,38H,3-6,12-21,24-25H2,1-2H3
InChIKeyJERJDRRIZGPNQZ-UHFFFAOYSA-N
XLogP7.41
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 57.41
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

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
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
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-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658148

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione (CID 139657804) is 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione is CCCCN1CCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)cc(CN3CCN(CCCC)CC3)c2O)CC1.
What is the InChIKey of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The InChIKey is JERJDRRIZGPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4OS3/c1-3-5-12-34-14-18-36(19-15-34)24-28-22-27(32-30(33(39)41-40-32)26-10-8-7-9-11-26)23-29(31(28)38)25-37-20-16-35(17-21-37)13-6-4-2/h7-11,22-23,38H,3-6,12-21,24-25H2,1-2H3.
What are the key properties of 5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione has a molecular weight of 610.96 g/mol, XLogP of 7.41, 12 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]-4-phenyldithiole-3-thione is sourced from PubChem (CID 139657804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).