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

C28H22F3N5OS — CID 86763359

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

1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (PubChem CID 86763359) has the molecular formula C28H22F3N5OS and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• PubChem CID: 86763359
• Molecular Formula: C28H22F3N5OS
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.15
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• SMILES: Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H22F3N5OS/c1-17-4-3-5-18(2)25(17)34-27(38)35-33-15-19-6-12-23-20(14-19)7-13-24-26(23)32-16-36(24)21-8-10-22(11-9-21)37-28(29,30)31/h3-16H,1-2H3,(H2,34,35,38)/b33-15+
• InChIKey: FNWAPJJGBJPHDO-ROPCREHHSA-N
• XLogP: 7.01
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	7.01
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-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (CID 86763359) is 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

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

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is FNWAPJJGBJPHDO-ROPCREHHSA-N. The full InChI is InChI=1S/C28H22F3N5OS/c1-17-4-3-5-18(2)25(17)34-27(38)35-33-15-19-6-12-23-20(14-19)7-13-24-26(23)32-16-36(24)21-8-10-22(11-9-21)37-28(29,30)31/h3-16H,1-2H3,(H2,34,35,38)/b33-15+.

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

1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea has a molecular weight of 533.58 g/mol, XLogP of 7.01, 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-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 86763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).