1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione

C31H26F3N3OS — CID 146809331

About 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione

1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione (PubChem CID 146809331) has the molecular formula C31H26F3N3OS and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione
• PubChem CID: 146809331
• Molecular Formula: C31H26F3N3OS
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione
• SMILES: C/C(=N\CC(=S)Cc1c(C)cccc1C)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C31H26F3N3OS/c1-19-5-4-6-20(2)28(19)16-26(39)17-35-21(3)22-7-13-27-23(15-22)8-14-29-30(27)36-18-37(29)24-9-11-25(12-10-24)38-31(32,33)34/h4-15,18H,16-17H2,1-3H3/b35-21+
• InChIKey: RZSYCJWLCOBKQA-XICOUIIWSA-N
• XLogP: 8.12
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	8.12
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione (CID 146809331) is 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione is C/C(=N\CC(=S)Cc1c(C)cccc1C)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione?

The InChIKey is RZSYCJWLCOBKQA-XICOUIIWSA-N. The full InChI is InChI=1S/C31H26F3N3OS/c1-19-5-4-6-20(2)28(19)16-26(39)17-35-21(3)22-7-13-27-23(15-22)8-14-29-30(27)36-18-37(29)24-9-11-25(12-10-24)38-31(32,33)34/h4-15,18H,16-17H2,1-3H3/b35-21+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione?

1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione has a molecular weight of 545.63 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]propane-2-thione is sourced from PubChem (CID 146809331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).