5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

C22H24N2O2S3 — CID 139658251

IUPAC5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCOc1ccc(CN2CCN(Cc3cc(-c4cc(=S)ss4)ccc3O)CC2)cc1
InChIInChI=1S/C22H24N2O2S3/c1-26-19-5-2-16(3-6-19)14-23-8-10-24(11-9-23)15-18-12-17(4-7-20(18)25)21-13-22(27)29-28-21/h2-7,12-13,25H,8-11,14-15H2,1H3
InChIKeySEYWXRYHTZJGRY-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.24
Rot. Bonds6

About 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (PubChem CID 139658251) has the molecular formula C22H24N2O2S3 and a molecular weight of 444.65 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
PubChem CID139658251
Molecular FormulaC22H24N2O2S3
Molecular Weight444.65 g/mol
Exact Mass444.10
IUPAC Name5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCOc1ccc(CN2CCN(Cc3cc(-c4cc(=S)ss4)ccc3O)CC2)cc1
InChIInChI=1S/C22H24N2O2S3/c1-26-19-5-2-16(3-6-19)14-23-8-10-24(11-9-23)15-18-12-17(4-7-20(18)25)21-13-22(27)29-28-21/h2-7,12-13,25H,8-11,14-15H2,1H3
InChIKeySEYWXRYHTZJGRY-UHFFFAOYSA-N
XLogP5.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione with MolForge

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Related Compounds

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-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
5-[3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657976
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]dithiole-3-thione
CID 139658284
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 9325307

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (CID 139658251) is 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is COc1ccc(CN2CCN(Cc3cc(-c4cc(=S)ss4)ccc3O)CC2)cc1.
What is the InChIKey of 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The InChIKey is SEYWXRYHTZJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S3/c1-26-19-5-2-16(3-6-19)14-23-8-10-24(11-9-23)15-18-12-17(4-7-20(18)25)21-13-22(27)29-28-21/h2-7,12-13,25H,8-11,14-15H2,1H3.
What are the key properties of 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione has a molecular weight of 444.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139658251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).