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

C29H24F3N5OS — CID 123720118

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

1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea (PubChem CID 123720118) has the molecular formula C29H24F3N5OS and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea
• PubChem CID: 123720118
• Molecular Formula: C29H24F3N5OS
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.17
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea
• SMILES: CC(=NNC(=S)Nc1c(C)cccc1C)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H24F3N5OS/c1-17-5-4-6-18(2)26(17)34-28(39)36-35-19(3)20-7-13-24-21(15-20)8-14-25-27(24)33-16-37(25)22-9-11-23(12-10-22)38-29(30,31)32/h4-16H,1-3H3,(H2,34,36,39)
• InChIKey: ADEJFLIQTLFXAL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	7.40
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-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea (CID 123720118) is 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea.

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

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea is CC(=NNC(=S)Nc1c(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]thiourea?

The InChIKey is ADEJFLIQTLFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5OS/c1-17-5-4-6-18(2)26(17)34-28(39)36-35-19(3)20-7-13-24-21(15-20)8-14-25-27(24)33-16-37(25)22-9-11-23(12-10-22)38-29(30,31)32/h4-16H,1-3H3,(H2,34,36,39).

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

1-(2,6-dimethylphenyl)-3-[1-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]ethylideneamino]thiourea has a molecular weight of 547.61 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 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]thiourea is sourced from PubChem (CID 123720118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).