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

C25H32N2O3S3 — CID 139657839

IUPAC5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
SMILESCCN(CCO)Cc1cc(-c2ssc(=S)c2-c2ccccc2)cc(CN(CC)CCO)c1O
InChIInChI=1S/C25H32N2O3S3/c1-3-26(10-12-28)16-20-14-19(15-21(23(20)30)17-27(4-2)11-13-29)24-22(25(31)33-32-24)18-8-6-5-7-9-18/h5-9,14-15,28-30H,3-4,10-13,16-17H2,1-2H3
InChIKeyXCQGMGUUKOITDM-UHFFFAOYSA-N
MW504.74 g/mol
LogP5.21
Rot. Bonds12

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

5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione (PubChem CID 139657839) has the molecular formula C25H32N2O3S3 and a molecular weight of 504.74 g/mol. Its IUPAC name is 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
PubChem CID139657839
Molecular FormulaC25H32N2O3S3
Molecular Weight504.74 g/mol
Exact Mass504.16
IUPAC Name5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
SMILESCCN(CCO)Cc1cc(-c2ssc(=S)c2-c2ccccc2)cc(CN(CC)CCO)c1O
InChIInChI=1S/C25H32N2O3S3/c1-3-26(10-12-28)16-20-14-19(15-21(23(20)30)17-27(4-2)11-13-29)24-22(25(31)33-32-24)18-8-6-5-7-9-18/h5-9,14-15,28-30H,3-4,10-13,16-17H2,1-2H3
InChIKeyXCQGMGUUKOITDM-UHFFFAOYSA-N
XLogP5.21
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.21
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-butyldithiole-3-thione
CID 139658086
5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
CID 139658058
5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
CID 139657811
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
CID 139658026
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
2-tert-butyl-6-[[ethyl(2-hydroxyethyl)amino]methyl]phenol
CID 21199770
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
2-[bis(2-hydroxyethyl)amino]ethanol;2-phenylphenol
CID 91997323
2-[(2-amino-3-pyridinyl)methyl-ethylamino]ethanol
CID 62472272
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione (CID 139657839) is 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione is CCN(CCO)Cc1cc(-c2ssc(=S)c2-c2ccccc2)cc(CN(CC)CCO)c1O.
What is the InChIKey of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
The InChIKey is XCQGMGUUKOITDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S3/c1-3-26(10-12-28)16-20-14-19(15-21(23(20)30)17-27(4-2)11-13-29)24-22(25(31)33-32-24)18-8-6-5-7-9-18/h5-9,14-15,28-30H,3-4,10-13,16-17H2,1-2H3.
What are the key properties of 5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione?
5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione has a molecular weight of 504.74 g/mol, XLogP of 5.21, 12 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-phenyldithiole-3-thione is sourced from PubChem (CID 139657839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).