5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione

C20H30N2OS3 — CID 139658058

IUPAC5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
SMILESCCN(CC)Cc1cc(-c2ssc(=S)c2C)cc(CN(CC)CC)c1O
InChIInChI=1S/C20H30N2OS3/c1-6-21(7-2)12-16-10-15(19-14(5)20(24)26-25-19)11-17(18(16)23)13-22(8-3)9-4/h10-11,23H,6-9,12-13H2,1-5H3
InChIKeyCHRIUENVJBQCOR-UHFFFAOYSA-N
MW410.67 g/mol
LogP5.90
Rot. Bonds9

About 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione

5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione (PubChem CID 139658058) has the molecular formula C20H30N2OS3 and a molecular weight of 410.67 g/mol. Its IUPAC name is 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
PubChem CID139658058
Molecular FormulaC20H30N2OS3
Molecular Weight410.67 g/mol
Exact Mass410.15
IUPAC Name5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
SMILESCCN(CC)Cc1cc(-c2ssc(=S)c2C)cc(CN(CC)CC)c1O
InChIInChI=1S/C20H30N2OS3/c1-6-21(7-2)12-16-10-15(19-14(5)20(24)26-25-19)11-17(18(16)23)13-22(8-3)9-4/h10-11,23H,6-9,12-13H2,1-5H3
InChIKeyCHRIUENVJBQCOR-UHFFFAOYSA-N
XLogP5.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione with MolForge

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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[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
CID 139657811
5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657839
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
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
2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
CID 23616897
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
4-(diethylaminomethyl)-5-methylbenzene-1,2-diol
CID 23591531
4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol
CID 71046573
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
CID 139658026
4-(diethylaminomethyl)-2,6-dimethylphenol
CID 15576438

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione (CID 139658058) is 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione is CCN(CC)Cc1cc(-c2ssc(=S)c2C)cc(CN(CC)CC)c1O.
What is the InChIKey of 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione?
The InChIKey is CHRIUENVJBQCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS3/c1-6-21(7-2)12-16-10-15(19-14(5)20(24)26-25-19)11-17(18(16)23)13-22(8-3)9-4/h10-11,23H,6-9,12-13H2,1-5H3.
What are the key properties of 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione?
5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione has a molecular weight of 410.67 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione is sourced from PubChem (CID 139658058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).