4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione

C16H21NO2S3 — CID 139658026

IUPAC4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
SMILESCCN(CCO)Cc1cc(Cc2c(C)ssc2=S)ccc1O
InChIInChI=1S/C16H21NO2S3/c1-3-17(6-7-18)10-13-8-12(4-5-15(13)19)9-14-11(2)21-22-16(14)20/h4-5,8,18-19H,3,6-7,9-10H2,1-2H3
InChIKeySAZWKXAPBGHBIS-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.96
Rot. Bonds7

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

4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione (PubChem CID 139658026) has the molecular formula C16H21NO2S3 and a molecular weight of 355.55 g/mol. Its IUPAC name is 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione.

Molecular Properties

Compound Name4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
PubChem CID139658026
Molecular FormulaC16H21NO2S3
Molecular Weight355.55 g/mol
Exact Mass355.07
IUPAC Name4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
SMILESCCN(CCO)Cc1cc(Cc2c(C)ssc2=S)ccc1O
InChIInChI=1S/C16H21NO2S3/c1-3-17(6-7-18)10-13-8-12(4-5-15(13)19)9-14-11(2)21-22-16(14)20/h4-5,8,18-19H,3,6-7,9-10H2,1-2H3
InChIKeySAZWKXAPBGHBIS-UHFFFAOYSA-N
XLogP3.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052414
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-[[ethyl(methyl)amino]methyl]-4-[[3-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]methyl]phenol
CID 163931349
2-[ethyl-[(4-ethylphenyl)methyl]amino]ethanol
CID 62021239
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
2-(aminomethyl)-4-[2-(diethylamino)ethyl]phenol
CID 105479658
sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 170846192
5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
CID 139658058
4-[2-(dimethylamino)ethyl]-2-(2-hydroxyethyl)phenol
CID 117299095
2-[(3-amino-2-methylphenyl)methyl-ethylamino]ethanol
CID 60980897

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione?
The IUPAC name of 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione (CID 139658026) is 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione.
What is the SMILES notation for 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione?
The canonical SMILES for 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione is CCN(CCO)Cc1cc(Cc2c(C)ssc2=S)ccc1O.
What is the InChIKey of 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione?
The InChIKey is SAZWKXAPBGHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S3/c1-3-17(6-7-18)10-13-8-12(4-5-15(13)19)9-14-11(2)21-22-16(14)20/h4-5,8,18-19H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione?
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione has a molecular weight of 355.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione is sourced from PubChem (CID 139658026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).