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

C37H44Cl2N4OS3 — CID 139657900

IUPAC5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
SMILESCCCCc1c(-c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(O)c(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2)ssc1=S
InChIInChI=1S/C37H44Cl2N4OS3/c1-2-3-4-34-36(46-47-37(34)45)29-21-30(25-42-17-13-40(14-18-42)23-27-5-9-32(38)10-6-27)35(44)31(22-29)26-43-19-15-41(16-20-43)24-28-7-11-33(39)12-8-28/h5-12,21-22,44H,2-4,13-20,23-26H2,1H3
InChIKeyCIXCUCGIJIULTM-UHFFFAOYSA-N
MW727.89 g/mol
LogP9.20
Rot. Bonds12

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

5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione (PubChem CID 139657900) has the molecular formula C37H44Cl2N4OS3 and a molecular weight of 727.89 g/mol. Its IUPAC name is 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
PubChem CID139657900
Molecular FormulaC37H44Cl2N4OS3
Molecular Weight727.89 g/mol
Exact Mass726.21
IUPAC Name5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
SMILESCCCCc1c(-c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(O)c(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2)ssc1=S
InChIInChI=1S/C37H44Cl2N4OS3/c1-2-3-4-34-36(46-47-37(34)45)29-21-30(25-42-17-13-40(14-18-42)23-27-5-9-32(38)10-6-27)35(44)31(22-29)26-43-19-15-41(16-20-43)24-28-7-11-33(39)12-8-28/h5-12,21-22,44H,2-4,13-20,23-26H2,1H3
InChIKeyCIXCUCGIJIULTM-UHFFFAOYSA-N
XLogP9.20
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 59.20
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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
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]-4-phenyldithiole-3-thione
CID 139657804
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-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
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
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

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione (CID 139657900) is 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione is CCCCc1c(-c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(O)c(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2)ssc1=S.
What is the InChIKey of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The InChIKey is CIXCUCGIJIULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N4OS3/c1-2-3-4-34-36(46-47-37(34)45)29-21-30(25-42-17-13-40(14-18-42)23-27-5-9-32(38)10-6-27)35(44)31(22-29)26-43-19-15-41(16-20-43)24-28-7-11-33(39)12-8-28/h5-12,21-22,44H,2-4,13-20,23-26H2,1H3.
What are the key properties of 5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione has a molecular weight of 727.89 g/mol, XLogP of 9.20, 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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione is sourced from PubChem (CID 139657900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).