4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione

C21H21NO2S3 — CID 139657973

IUPAC4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1ccc(-c2ssc(=S)c2Cc2ccccc2)cc1CN1CCOCC1
InChIInChI=1S/C21H21NO2S3/c23-19-7-6-16(13-17(19)14-22-8-10-24-11-9-22)20-18(21(25)27-26-20)12-15-4-2-1-3-5-15/h1-7,13,23H,8-12,14H2
InChIKeyZBOOEXQUCFDVOD-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.33
Rot. Bonds5

About 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione

4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione (PubChem CID 139657973) has the molecular formula C21H21NO2S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
PubChem CID139657973
Molecular FormulaC21H21NO2S3
Molecular Weight415.61 g/mol
Exact Mass415.07
IUPAC Name4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1ccc(-c2ssc(=S)c2Cc2ccccc2)cc1CN1CCOCC1
InChIInChI=1S/C21H21NO2S3/c23-19-7-6-16(13-17(19)14-22-8-10-24-11-9-22)20-18(21(25)27-26-20)12-15-4-2-1-3-5-15/h1-7,13,23H,8-12,14H2
InChIKeyZBOOEXQUCFDVOD-UHFFFAOYSA-N
XLogP5.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.33
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'}

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Related Compounds

4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657976
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
3-(morpholin-4-ylmethyl)-2-phenylphenol
CID 174703576
5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
CID 15447864

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The IUPAC name of 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione (CID 139657973) is 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione.
What is the SMILES notation for 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The canonical SMILES for 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione is Oc1ccc(-c2ssc(=S)c2Cc2ccccc2)cc1CN1CCOCC1.
What is the InChIKey of 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The InChIKey is ZBOOEXQUCFDVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S3/c23-19-7-6-16(13-17(19)14-22-8-10-24-11-9-22)20-18(21(25)27-26-20)12-15-4-2-1-3-5-15/h1-7,13,23H,8-12,14H2.
What are the key properties of 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione has a molecular weight of 415.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione is sourced from PubChem (CID 139657973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).