5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione

C20H29NOS3 — CID 139658274

IUPAC5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
SMILESCCCCCCc1c(-c2ccc(O)c(CN(CC)CC)c2)ssc1=S
InChIInChI=1S/C20H29NOS3/c1-4-7-8-9-10-17-19(24-25-20(17)23)15-11-12-18(22)16(13-15)14-21(5-2)6-3/h11-13,22H,4-10,14H2,1-3H3
InChIKeyNKUQFQSAWZCUKH-UHFFFAOYSA-N
MW395.66 g/mol
LogP6.88
Rot. Bonds10

About 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione

5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione (PubChem CID 139658274) has the molecular formula C20H29NOS3 and a molecular weight of 395.66 g/mol. Its IUPAC name is 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione.

Molecular Properties

Compound Name5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
PubChem CID139658274
Molecular FormulaC20H29NOS3
Molecular Weight395.66 g/mol
Exact Mass395.14
IUPAC Name5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
SMILESCCCCCCc1c(-c2ccc(O)c(CN(CC)CC)c2)ssc1=S
InChIInChI=1S/C20H29NOS3/c1-4-7-8-9-10-17-19(24-25-20(17)23)15-11-12-18(22)16(13-15)14-21(5-2)6-3/h11-13,22H,4-10,14H2,1-3H3
InChIKeyNKUQFQSAWZCUKH-UHFFFAOYSA-N
XLogP6.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione with MolForge

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Related Compounds

4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
CID 139657923
5-[3,5-bis[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139658086
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione
CID 139658098
2,3-dihexylbenzene-1,4-diol
CID 69329716
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
CID 139658026
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
3,4-diheptyl-2-hexylphenol
CID 66866250
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-ethyl-3-hexyl-2-octylphenol
CID 66866506

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione?
The IUPAC name of 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione (CID 139658274) is 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione.
What is the SMILES notation for 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione?
The canonical SMILES for 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione is CCCCCCc1c(-c2ccc(O)c(CN(CC)CC)c2)ssc1=S.
What is the InChIKey of 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione?
The InChIKey is NKUQFQSAWZCUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NOS3/c1-4-7-8-9-10-17-19(24-25-20(17)23)15-11-12-18(22)16(13-15)14-21(5-2)6-3/h11-13,22H,4-10,14H2,1-3H3.
What are the key properties of 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione?
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione has a molecular weight of 395.66 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione is sourced from PubChem (CID 139658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).