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

C40H42Cl2N4OS3 — CID 139657924

IUPAC5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2c(-c3cc(CN4CCN(Cc5ccc(Cl)cc5)CC4)c(O)c(CN4CCN(Cc5ccc(Cl)cc5)CC4)c3)ssc2=S)cc1
InChIInChI=1S/C40H42Cl2N4OS3/c1-28-2-8-31(9-3-28)37-39(49-50-40(37)48)32-22-33(26-45-18-14-43(15-19-45)24-29-4-10-35(41)11-5-29)38(47)34(23-32)27-46-20-16-44(17-21-46)25-30-6-12-36(42)13-7-30/h2-13,22-23,47H,14-21,24-27H2,1H3
InChIKeyHBJVIAIXHMDSDG-UHFFFAOYSA-N
MW761.91 g/mol
LogP9.83
Rot. Bonds10

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

5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione (PubChem CID 139657924) has the molecular formula C40H42Cl2N4OS3 and a molecular weight of 761.91 g/mol. Its IUPAC name is 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
PubChem CID139657924
Molecular FormulaC40H42Cl2N4OS3
Molecular Weight761.91 g/mol
Exact Mass760.19
IUPAC Name5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2c(-c3cc(CN4CCN(Cc5ccc(Cl)cc5)CC4)c(O)c(CN4CCN(Cc5ccc(Cl)cc5)CC4)c3)ssc2=S)cc1
InChIInChI=1S/C40H42Cl2N4OS3/c1-28-2-8-31(9-3-28)37-39(49-50-40(37)48)32-22-33(26-45-18-14-43(15-19-45)24-29-4-10-35(41)11-5-29)38(47)34(23-32)27-46-20-16-44(17-21-46)25-30-6-12-36(42)13-7-30/h2-13,22-23,47H,14-21,24-27H2,1H3
InChIKeyHBJVIAIXHMDSDG-UHFFFAOYSA-N
XLogP9.83
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.91
LogP ≤ 59.83
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-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
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-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
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-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
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-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione?
The IUPAC name of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione (CID 139657924) is 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione is Cc1ccc(-c2c(-c3cc(CN4CCN(Cc5ccc(Cl)cc5)CC4)c(O)c(CN4CCN(Cc5ccc(Cl)cc5)CC4)c3)ssc2=S)cc1.
What is the InChIKey of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione?
The InChIKey is HBJVIAIXHMDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N4OS3/c1-28-2-8-31(9-3-28)37-39(49-50-40(37)48)32-22-33(26-45-18-14-43(15-19-45)24-29-4-10-35(41)11-5-29)38(47)34(23-32)27-46-20-16-44(17-21-46)25-30-6-12-36(42)13-7-30/h2-13,22-23,47H,14-21,24-27H2,1H3.
What are the key properties of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione?
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione has a molecular weight of 761.91 g/mol, XLogP of 9.83, 10 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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione is sourced from PubChem (CID 139657924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).