4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride

C28H37ClN4OS3 — CID 139658080

IUPAC4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
SMILESCc1ccc(-c2ssc(=S)c2-c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc1.Cl
InChIInChI=1S/C28H36N4OS3.ClH/c1-20-4-6-21(7-5-20)27-25(28(34)36-35-27)22-16-23(18-31-12-8-29(2)9-13-31)26(33)24(17-22)19-32-14-10-30(3)11-15-32;/h4-7,16-17,33H,8-15,18-19H2,1-3H3;1H
InChIKeyJOADAUNCVIJVTO-UHFFFAOYSA-N
MW577.29 g/mol
LogP5.80
Rot. Bonds6

About 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride

4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride (PubChem CID 139658080) has the molecular formula C28H37ClN4OS3 and a molecular weight of 577.29 g/mol. Its IUPAC name is 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride.

Molecular Properties

Compound Name4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
PubChem CID139658080
Molecular FormulaC28H37ClN4OS3
Molecular Weight577.29 g/mol
Exact Mass576.18
IUPAC Name4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
SMILESCc1ccc(-c2ssc(=S)c2-c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc1.Cl
InChIInChI=1S/C28H36N4OS3.ClH/c1-20-4-6-21(7-5-20)27-25(28(34)36-35-27)22-16-23(18-31-12-8-29(2)9-13-31)26(33)24(17-22)19-32-14-10-30(3)11-15-32;/h4-7,16-17,33H,8-15,18-19H2,1-3H3;1H
InChIKeyJOADAUNCVIJVTO-UHFFFAOYSA-N
XLogP5.80
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.29
LogP ≤ 55.80
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
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
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-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride?
The IUPAC name of 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride (CID 139658080) is 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride.
What is the SMILES notation for 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride?
The canonical SMILES for 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride is Cc1ccc(-c2ssc(=S)c2-c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc1.Cl.
What is the InChIKey of 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride?
The InChIKey is JOADAUNCVIJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS3.ClH/c1-20-4-6-21(7-5-20)27-25(28(34)36-35-27)22-16-23(18-31-12-8-29(2)9-13-31)26(33)24(17-22)19-32-14-10-30(3)11-15-32;/h4-7,16-17,33H,8-15,18-19H2,1-3H3;1H.
What are the key properties of 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride?
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride has a molecular weight of 577.29 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride is sourced from PubChem (CID 139658080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).