3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione

C36H34N6S4 — CID 3038243

About 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione

3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione (PubChem CID 3038243) has the molecular formula C36H34N6S4 and a molecular weight of 678.98 g/mol. Its IUPAC name is 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione.

Molecular Properties

• Compound Name: 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione
• PubChem CID: 3038243
• Molecular Formula: C36H34N6S4
• Molecular Weight: 678.98 g/mol
• Exact Mass: 678.17
• IUPAC Name: 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione
• SMILES: S=C1NC(c2ccccc2)(c2ccccc2)C(=S)N1CN1CCN(CN2C(=S)NC(c3ccccc3)(c3ccccc3)C2=S)CC1
• InChI: InChI=1S/C36H34N6S4/c43-31-35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)37-33(45)41(31)25-39-21-23-40(24-22-39)26-42-32(44)36(38-34(42)46,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2,(H,37,45)(H,38,46)
• InChIKey: AKTNXIRDLGSALP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 37.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione?

The IUPAC name of 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione (CID 3038243) is 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione.

What is the SMILES notation for 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione?

The canonical SMILES for 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione is S=C1NC(c2ccccc2)(c2ccccc2)C(=S)N1CN1CCN(CN2C(=S)NC(c3ccccc3)(c3ccccc3)C2=S)CC1.

What is the InChIKey of 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione?

The InChIKey is AKTNXIRDLGSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6S4/c43-31-35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)37-33(45)41(31)25-39-21-23-40(24-22-39)26-42-32(44)36(38-34(42)46,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2,(H,37,45)(H,38,46).

What are the key properties of 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione?

3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione has a molecular weight of 678.98 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4,4-diphenyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dithione is sourced from PubChem (CID 3038243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).