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

C30H24F3N3OS — CID 158180123

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

1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione (PubChem CID 158180123) has the molecular formula C30H24F3N3OS and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione
• PubChem CID: 158180123
• Molecular Formula: C30H24F3N3OS
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione
• SMILES: Cc1cccc(C)c1CC(=S)C/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C30H24F3N3OS/c1-19-4-3-5-20(2)27(19)15-25(38)17-34-16-21-6-12-26-22(14-21)7-13-28-29(26)35-18-36(28)23-8-10-24(11-9-23)37-30(31,32)33/h3-14,16,18H,15,17H2,1-2H3/b34-16+
• InChIKey: FYMGINLREAIEJL-AABVJFSESA-N
• XLogP: 7.73
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	7.73
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-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione (CID 158180123) is 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione.

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

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione is Cc1cccc(C)c1CC(=S)C/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is FYMGINLREAIEJL-AABVJFSESA-N. The full InChI is InChI=1S/C30H24F3N3OS/c1-19-4-3-5-20(2)27(19)15-25(38)17-34-16-21-6-12-26-22(14-21)7-13-28-29(26)35-18-36(28)23-8-10-24(11-9-23)37-30(31,32)33/h3-14,16,18H,15,17H2,1-2H3/b34-16+.

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

1-(2,6-dimethylphenyl)-3-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione has a molecular weight of 531.60 g/mol, XLogP of 7.73, 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-[[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]propane-2-thione is sourced from PubChem (CID 158180123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).