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

C28H44N4O3S3 — CID 139658287

IUPAC5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S
InChIInChI=1S/C28H44N4O3S3/c1-22-27(37-38-28(22)36)23-18-24(20-31-12-8-29(9-13-31)6-2-4-16-33)26(35)25(19-23)21-32-14-10-30(11-15-32)7-3-5-17-34/h18-19,33-35H,2-17,20-21H2,1H3
InChIKeyYKCJSZKEJDKIHO-UHFFFAOYSA-N
MW580.89 g/mol
LogP4.00
Rot. Bonds13

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

5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (PubChem CID 139658287) has the molecular formula C28H44N4O3S3 and a molecular weight of 580.89 g/mol. Its IUPAC name is 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
PubChem CID139658287
Molecular FormulaC28H44N4O3S3
Molecular Weight580.89 g/mol
Exact Mass580.26
IUPAC Name5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S
InChIInChI=1S/C28H44N4O3S3/c1-22-27(37-38-28(22)36)23-18-24(20-31-12-8-29(9-13-31)6-2-4-16-33)26(35)25(19-23)21-32-14-10-30(11-15-32)7-3-5-17-34/h18-19,33-35H,2-17,20-21H2,1H3
InChIKeyYKCJSZKEJDKIHO-UHFFFAOYSA-N
XLogP4.00
TPSA73.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.89
LogP ≤ 54.00
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-(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]-4-phenyldithiole-3-thione
CID 139657804
5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658119
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-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
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-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
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 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (CID 139658287) is 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is Cc1c(-c2cc(CN3CCN(CCCCO)CC3)c(O)c(CN3CCN(CCCCO)CC3)c2)ssc1=S.
What is the InChIKey of 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The InChIKey is YKCJSZKEJDKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3S3/c1-22-27(37-38-28(22)36)23-18-24(20-31-12-8-29(9-13-31)6-2-4-16-33)26(35)25(19-23)21-32-14-10-30(11-15-32)7-3-5-17-34/h18-19,33-35H,2-17,20-21H2,1H3.
What are the key properties of 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione has a molecular weight of 580.89 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is sourced from PubChem (CID 139658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).