5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione

C26H31N3O2S3 — CID 139657976

IUPAC5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1c(CN2CCOCC2)cc(-c2cc(=S)ss2)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S3/c30-26-22(18-28-8-6-27(7-9-28)17-20-4-2-1-3-5-20)14-21(24-16-25(32)34-33-24)15-23(26)19-29-10-12-31-13-11-29/h1-5,14-16,30H,6-13,17-19H2
InChIKeyOJTLGJYHVGWDPL-UHFFFAOYSA-N
MW513.75 g/mol
LogP5.06
Rot. Bonds7

About 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione

5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione (PubChem CID 139657976) has the molecular formula C26H31N3O2S3 and a molecular weight of 513.75 g/mol. Its IUPAC name is 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
PubChem CID139657976
Molecular FormulaC26H31N3O2S3
Molecular Weight513.75 g/mol
Exact Mass513.16
IUPAC Name5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
SMILESOc1c(CN2CCOCC2)cc(-c2cc(=S)ss2)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S3/c30-26-22(18-28-8-6-27(7-9-28)17-20-4-2-1-3-5-20)14-21(24-16-25(32)34-33-24)15-23(26)19-29-10-12-31-13-11-29/h1-5,14-16,30H,6-13,17-19H2
InChIKeyOJTLGJYHVGWDPL-UHFFFAOYSA-N
XLogP5.06
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione with MolForge

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Related Compounds

5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658251
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-chloro-2-(morpholin-4-ylmethyl)-6-phenylphenol
CID 23797967
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
CID 139658202
5-[4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658139
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
4-(fluoren-9-ylidenemethyl)-2,6-bis(morpholin-4-ylmethyl)phenol
CID 16681691
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The IUPAC name of 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione (CID 139657976) is 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The canonical SMILES for 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione is Oc1c(CN2CCOCC2)cc(-c2cc(=S)ss2)cc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
The InChIKey is OJTLGJYHVGWDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S3/c30-26-22(18-28-8-6-27(7-9-28)17-20-4-2-1-3-5-20)14-21(24-16-25(32)34-33-24)15-23(26)19-29-10-12-31-13-11-29/h1-5,14-16,30H,6-13,17-19H2.
What are the key properties of 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione?
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione has a molecular weight of 513.75 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione is sourced from PubChem (CID 139657976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).