4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione

C29H46N4O3S3 — CID 139657982

IUPAC4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S
InChIInChI=1S/C29H46N4O3S3/c1-2-26-28(38-39-29(26)37)23-19-24(21-32-13-9-30(10-14-32)7-3-5-17-34)27(36)25(20-23)22-33-15-11-31(12-16-33)8-4-6-18-35/h19-20,34-36H,2-18,21-22H2,1H3
InChIKeyUGYOFPMLEWGRSN-UHFFFAOYSA-N
MW594.91 g/mol
LogP4.25
Rot. Bonds14

About 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione

4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione (PubChem CID 139657982) has the molecular formula C29H46N4O3S3 and a molecular weight of 594.91 g/mol. Its IUPAC name is 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
PubChem CID139657982
Molecular FormulaC29H46N4O3S3
Molecular Weight594.91 g/mol
Exact Mass594.27
IUPAC Name4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S
InChIInChI=1S/C29H46N4O3S3/c1-2-26-28(38-39-29(26)37)23-19-24(21-32-13-9-30(10-14-32)7-3-5-17-34)27(36)25(20-23)22-33-15-11-31(12-16-33)8-4-6-18-35/h19-20,34-36H,2-18,21-22H2,1H3
InChIKeyUGYOFPMLEWGRSN-UHFFFAOYSA-N
XLogP4.25
TPSA73.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.91
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130
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
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
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
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione (CID 139657982) is 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione is CCc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S.
What is the InChIKey of 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The InChIKey is UGYOFPMLEWGRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O3S3/c1-2-26-28(38-39-29(26)37)23-19-24(21-32-13-9-30(10-14-32)7-3-5-17-34)27(36)25(20-23)22-33-15-11-31(12-16-33)8-4-6-18-35/h19-20,34-36H,2-18,21-22H2,1H3.
What are the key properties of 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione has a molecular weight of 594.91 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139657982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).