1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione

C28H19F3IN3OS — CID 160865045

About 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione

1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione (PubChem CID 160865045) has the molecular formula C28H19F3IN3OS and a molecular weight of 629.44 g/mol. Its IUPAC name is 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione.

Molecular Properties

• Compound Name: 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione
• PubChem CID: 160865045
• Molecular Formula: C28H19F3IN3OS
• Molecular Weight: 629.44 g/mol
• Exact Mass: 629.02
• IUPAC Name: 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione
• SMILES: FC(F)(F)Oc1ccc(-n2cnc3c4ccc(/C=N/CC(=S)Cc5ccccc5I)cc4ccc32)cc1
• InChI: InChI=1S/C28H19F3IN3OS/c29-28(30,31)36-22-9-7-21(8-10-22)35-17-34-27-24-11-5-18(13-19(24)6-12-26(27)35)15-33-16-23(37)14-20-3-1-2-4-25(20)32/h1-13,15,17H,14,16H2/b33-15+
• InChIKey: SKZOFUNTHRAREA-ROPCREHHSA-N
• XLogP: 7.71
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.44
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione (CID 160865045) is 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione.

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

The canonical SMILES for 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione is FC(F)(F)Oc1ccc(-n2cnc3c4ccc(/C=N/CC(=S)Cc5ccccc5I)cc4ccc32)cc1.

What is the InChIKey of 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione?

The InChIKey is SKZOFUNTHRAREA-ROPCREHHSA-N. The full InChI is InChI=1S/C28H19F3IN3OS/c29-28(30,31)36-22-9-7-21(8-10-22)35-17-34-27-24-11-5-18(13-19(24)6-12-26(27)35)15-33-16-23(37)14-20-3-1-2-4-25(20)32/h1-13,15,17H,14,16H2/b33-15+.

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

1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione has a molecular weight of 629.44 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-iodophenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione is sourced from PubChem (CID 160865045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).