4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

C42H48N4O3S3 — CID 139657778

About 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (PubChem CID 139657778) has the molecular formula C42H48N4O3S3 and a molecular weight of 753.07 g/mol. Its IUPAC name is 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

Molecular Properties

• Compound Name: 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
• PubChem CID: 139657778
• Molecular Formula: C42H48N4O3S3
• Molecular Weight: 753.07 g/mol
• Exact Mass: 752.29
• IUPAC Name: 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
• SMILES: COc1ccccc1CN1CCN(Cc2cc(-c3ssc(=S)c3Cc3ccccc3)cc(CN3CCN(Cc4ccccc4OC)CC3)c2O)CC1
• InChI: InChI=1S/C42H48N4O3S3/c1-48-38-14-8-6-12-32(38)27-43-16-20-45(21-17-43)29-35-25-34(41-37(42(50)52-51-41)24-31-10-4-3-5-11-31)26-36(40(35)47)30-46-22-18-44(19-23-46)28-33-13-7-9-15-39(33)49-2/h3-15,25-26,47H,16-24,27-30H2,1-2H3
• InChIKey: PTLLZTVRCRPGEM-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 51.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.07
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?

The IUPAC name of 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (CID 139657778) is 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

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

The canonical SMILES for 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is COc1ccccc1CN1CCN(Cc2cc(-c3ssc(=S)c3Cc3ccccc3)cc(CN3CCN(Cc4ccccc4OC)CC3)c2O)CC1.

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

The InChIKey is PTLLZTVRCRPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O3S3/c1-48-38-14-8-6-12-32(38)27-43-16-20-45(21-17-43)29-35-25-34(41-37(42(50)52-51-41)24-31-10-4-3-5-11-31)26-36(40(35)47)30-46-22-18-44(19-23-46)28-33-13-7-9-15-39(33)49-2/h3-15,25-26,47H,16-24,27-30H2,1-2H3.

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

4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione has a molecular weight of 753.07 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139657778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).