5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione

C31H34N2O4S3 — CID 139658237

About 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione

5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione (PubChem CID 139658237) has the molecular formula C31H34N2O4S3 and a molecular weight of 594.82 g/mol. Its IUPAC name is 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione.

Molecular Properties

• Compound Name: 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
• PubChem CID: 139658237
• Molecular Formula: C31H34N2O4S3
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.17
• IUPAC Name: 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
• SMILES: COc1cc(CN2CCN(Cc3cc(-c4ssc(=S)c4-c4ccc(C)cc4)ccc3O)CC2)c(OC)c(OC)c1
• InChI: InChI=1S/C31H34N2O4S3/c1-20-5-7-21(8-6-20)28-30(39-40-31(28)38)22-9-10-26(34)23(15-22)18-32-11-13-33(14-12-32)19-24-16-25(35-2)17-27(36-3)29(24)37-4/h5-10,15-17,34H,11-14,18-19H2,1-4H3
• InChIKey: DSMBKXSENLIALU-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?

The IUPAC name of 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione (CID 139658237) is 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione.

What is the SMILES notation for 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?

The canonical SMILES for 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione is COc1cc(CN2CCN(Cc3cc(-c4ssc(=S)c4-c4ccc(C)cc4)ccc3O)CC2)c(OC)c(OC)c1.

What is the InChIKey of 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?

The InChIKey is DSMBKXSENLIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S3/c1-20-5-7-21(8-6-20)28-30(39-40-31(28)38)22-9-10-26(34)23(15-22)18-32-11-13-33(14-12-32)19-24-16-25(35-2)17-27(36-3)29(24)37-4/h5-10,15-17,34H,11-14,18-19H2,1-4H3.

What are the key properties of 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione?

5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione has a molecular weight of 594.82 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione is sourced from PubChem (CID 139658237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).