5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione

C22H24N2OS3 — CID 139657926

IUPAC5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
SMILESCN1CCCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)ccc2O)CC1
InChIInChI=1S/C22H24N2OS3/c1-23-10-5-11-24(13-12-23)15-18-14-17(8-9-19(18)25)21-20(22(26)28-27-21)16-6-3-2-4-7-16/h2-4,6-9,14,25H,5,10-13,15H2,1H3
InChIKeyWBFDJFABXUPQFI-UHFFFAOYSA-N
MW428.65 g/mol
LogP5.72
Rot. Bonds4

About 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione

5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione (PubChem CID 139657926) has the molecular formula C22H24N2OS3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
PubChem CID139657926
Molecular FormulaC22H24N2OS3
Molecular Weight428.65 g/mol
Exact Mass428.11
IUPAC Name5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
SMILESCN1CCCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)ccc2O)CC1
InChIInChI=1S/C22H24N2OS3/c1-23-10-5-11-24(13-12-23)15-18-14-17(8-9-19(18)25)21-20(22(26)28-27-21)16-6-3-2-4-7-16/h2-4,6-9,14,25H,5,10-13,15H2,1H3
InChIKeyWBFDJFABXUPQFI-UHFFFAOYSA-N
XLogP5.72
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
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'}

Analyze 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione with MolForge

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Related Compounds

4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
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-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
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
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
CID 135882148
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione (CID 139657926) is 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione is CN1CCCN(Cc2cc(-c3ssc(=S)c3-c3ccccc3)ccc2O)CC1.
What is the InChIKey of 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione?
The InChIKey is WBFDJFABXUPQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS3/c1-23-10-5-11-24(13-12-23)15-18-14-17(8-9-19(18)25)21-20(22(26)28-27-21)16-6-3-2-4-7-16/h2-4,6-9,14,25H,5,10-13,15H2,1H3.
What are the key properties of 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione?
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione has a molecular weight of 428.65 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 5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione is sourced from PubChem (CID 139657926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).