1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

C26H17BrF3N5OS — CID 121389123

About 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (PubChem CID 121389123) has the molecular formula C26H17BrF3N5OS and a molecular weight of 584.42 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• PubChem CID: 121389123
• Molecular Formula: C26H17BrF3N5OS
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.03
• IUPAC Name: 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• SMILES: FC(F)(F)Oc1ccc(-n2cnc3c4ccc(/C=N/NC(=S)Nc5ccccc5Br)cc4ccc32)cc1
• InChI: InChI=1S/C26H17BrF3N5OS/c27-21-3-1-2-4-22(21)33-25(37)34-32-14-16-5-11-20-17(13-16)6-12-23-24(20)31-15-35(23)18-7-9-19(10-8-18)36-26(28,29)30/h1-15H,(H2,33,34,37)/b32-14+
• InChIKey: ZVWGVEZHCCIYCC-HIWRWHBISA-N
• XLogP: 7.16
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The IUPAC name of 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (CID 121389123) is 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The canonical SMILES for 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is FC(F)(F)Oc1ccc(-n2cnc3c4ccc(/C=N/NC(=S)Nc5ccccc5Br)cc4ccc32)cc1.

What is the InChIKey of 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The InChIKey is ZVWGVEZHCCIYCC-HIWRWHBISA-N. The full InChI is InChI=1S/C26H17BrF3N5OS/c27-21-3-1-2-4-22(21)33-25(37)34-32-14-16-5-11-20-17(13-16)6-12-23-24(20)31-15-35(23)18-7-9-19(10-8-18)36-26(28,29)30/h1-15H,(H2,33,34,37)/b32-14+.

What are the key properties of 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea has a molecular weight of 584.42 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 121389123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).