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

C21H21NO2S3 — CID 139658055

IUPAC4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2ssc(=S)c2-c2ccc(O)c(CN3CCOCC3)c2)cc1
InChIInChI=1S/C21H21NO2S3/c1-14-2-4-15(5-3-14)20-19(21(25)27-26-20)16-6-7-18(23)17(12-16)13-22-8-10-24-11-9-22/h2-7,12,23H,8-11,13H2,1H3
InChIKeyWVODZDATZOUDMK-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.72
Rot. Bonds4

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

4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione (PubChem CID 139658055) has the molecular formula C21H21NO2S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione.

Molecular Properties

Compound Name4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
PubChem CID139658055
Molecular FormulaC21H21NO2S3
Molecular Weight415.61 g/mol
Exact Mass415.07
IUPAC Name4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
SMILESCc1ccc(-c2ssc(=S)c2-c2ccc(O)c(CN3CCOCC3)c2)cc1
InChIInChI=1S/C21H21NO2S3/c1-14-2-4-15(5-3-14)20-19(21(25)27-26-20)16-6-7-18(23)17(12-16)13-22-8-10-24-11-9-22/h2-7,12,23H,8-11,13H2,1H3
InChIKeyWVODZDATZOUDMK-UHFFFAOYSA-N
XLogP5.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.72
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-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
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-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione?
The IUPAC name of 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione (CID 139658055) is 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione.
What is the SMILES notation for 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione?
The canonical SMILES for 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione is Cc1ccc(-c2ssc(=S)c2-c2ccc(O)c(CN3CCOCC3)c2)cc1.
What is the InChIKey of 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione?
The InChIKey is WVODZDATZOUDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S3/c1-14-2-4-15(5-3-14)20-19(21(25)27-26-20)16-6-7-18(23)17(12-16)13-22-8-10-24-11-9-22/h2-7,12,23H,8-11,13H2,1H3.
What are the key properties of 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione?
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione has a molecular weight of 415.61 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione is sourced from PubChem (CID 139658055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).