5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione

C23H36N2O3S3 — CID 139658086

IUPAC5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
SMILESCCCCc1c(-c2cc(CN(CC)CCO)c(O)c(CN(CC)CCO)c2)ssc1=S
InChIInChI=1S/C23H36N2O3S3/c1-4-7-8-20-22(30-31-23(20)29)17-13-18(15-24(5-2)9-11-26)21(28)19(14-17)16-25(6-3)10-12-27/h13-14,26-28H,4-12,15-16H2,1-3H3
InChIKeyMPWCQXWSGBSWMT-UHFFFAOYSA-N
MW484.75 g/mol
LogP4.88
Rot. Bonds14

About 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione

5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione (PubChem CID 139658086) has the molecular formula C23H36N2O3S3 and a molecular weight of 484.75 g/mol. Its IUPAC name is 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
PubChem CID139658086
Molecular FormulaC23H36N2O3S3
Molecular Weight484.75 g/mol
Exact Mass484.19
IUPAC Name5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
SMILESCCCCc1c(-c2cc(CN(CC)CCO)c(O)c(CN(CC)CCO)c2)ssc1=S
InChIInChI=1S/C23H36N2O3S3/c1-4-7-8-20-22(30-31-23(20)29)17-13-18(15-24(5-2)9-11-26)21(28)19(14-17)16-25(6-3)10-12-27/h13-14,26-28H,4-12,15-16H2,1-3H3
InChIKeyMPWCQXWSGBSWMT-UHFFFAOYSA-N
XLogP4.88
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.75
LogP ≤ 54.88
H-Bond Donors ≤ 53
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[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657839
5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
CID 139657811
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
CID 139658058
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
CID 139658026
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
CID 139657923
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol
CID 10603991

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione (CID 139658086) is 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione is CCCCc1c(-c2cc(CN(CC)CCO)c(O)c(CN(CC)CCO)c2)ssc1=S.
What is the InChIKey of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
The InChIKey is MPWCQXWSGBSWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S3/c1-4-7-8-20-22(30-31-23(20)29)17-13-18(15-24(5-2)9-11-26)21(28)19(14-17)16-25(6-3)10-12-27/h13-14,26-28H,4-12,15-16H2,1-3H3.
What are the key properties of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione?
5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione has a molecular weight of 484.75 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione is sourced from PubChem (CID 139658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).