4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

C26H25BrN6OS — CID 25194204

About 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 25194204) has the molecular formula C26H25BrN6OS and a molecular weight of 549.50 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

• Compound Name: 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
• PubChem CID: 25194204
• Molecular Formula: C26H25BrN6OS
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.10
• IUPAC Name: 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
• SMILES: S=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(-c6cccc(Br)c6)nc45)CC3)c2[nH]1
• InChI: InChI=1S/C26H25BrN6OS/c27-18-5-1-4-17(16-18)25-28-19-6-2-8-21(23(19)30-25)33-12-10-32(11-13-33)14-15-34-22-9-3-7-20-24(22)31-26(35)29-20/h1-9,16H,10-15H2,(H,28,30)(H2,29,31,35)
• InChIKey: OAINYISRQHOQEI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 75.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?

The IUPAC name of 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 25194204) is 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

What is the SMILES notation for 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?

The canonical SMILES for 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(-c6cccc(Br)c6)nc45)CC3)c2[nH]1.

What is the InChIKey of 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?

The InChIKey is OAINYISRQHOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6OS/c27-18-5-1-4-17(16-18)25-28-19-6-2-8-21(23(19)30-25)33-12-10-32(11-13-33)14-15-34-22-9-3-7-20-24(22)31-26(35)29-20/h1-9,16H,10-15H2,(H,28,30)(H2,29,31,35).

What are the key properties of 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?

4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 549.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 25194204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).