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

C26H40N4O3S3 — CID 139658130

IUPAC5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCN(CCCO)CC3)c(O)c(CN3CCN(CCCO)CC3)c2)ssc1=S
InChIInChI=1S/C26H40N4O3S3/c1-20-25(35-36-26(20)34)21-16-22(18-29-10-6-27(7-11-29)4-2-14-31)24(33)23(17-21)19-30-12-8-28(9-13-30)5-3-15-32/h16-17,31-33H,2-15,18-19H2,1H3
InChIKeyZUZAAQWDXAEFKU-UHFFFAOYSA-N
MW552.83 g/mol
LogP3.22
Rot. Bonds11

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

5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (PubChem CID 139658130) has the molecular formula C26H40N4O3S3 and a molecular weight of 552.83 g/mol. Its IUPAC name is 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
PubChem CID139658130
Molecular FormulaC26H40N4O3S3
Molecular Weight552.83 g/mol
Exact Mass552.23
IUPAC Name5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCN(CCCO)CC3)c(O)c(CN3CCN(CCCO)CC3)c2)ssc1=S
InChIInChI=1S/C26H40N4O3S3/c1-20-25(35-36-26(20)34)21-16-22(18-29-10-6-27(7-11-29)4-2-14-31)24(33)23(17-21)19-30-12-8-28(9-13-30)5-3-15-32/h16-17,31-33H,2-15,18-19H2,1H3
InChIKeyZUZAAQWDXAEFKU-UHFFFAOYSA-N
XLogP3.22
TPSA73.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.83
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione with MolForge

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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
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
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658148

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (CID 139658130) is 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is Cc1c(-c2cc(CN3CCN(CCCO)CC3)c(O)c(CN3CCN(CCCO)CC3)c2)ssc1=S.
What is the InChIKey of 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The InChIKey is ZUZAAQWDXAEFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3S3/c1-20-25(35-36-26(20)34)21-16-22(18-29-10-6-27(7-11-29)4-2-14-31)24(33)23(17-21)19-30-12-8-28(9-13-30)5-3-15-32/h16-17,31-33H,2-15,18-19H2,1H3.
What are the key properties of 5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione has a molecular weight of 552.83 g/mol, XLogP of 3.22, 11 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-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is sourced from PubChem (CID 139658130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).