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

C30H23ClF3N3S — CID 159528366

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

1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione (PubChem CID 159528366) has the molecular formula C30H23ClF3N3S and a molecular weight of 550.05 g/mol. Its IUPAC name is 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione.

Molecular Properties

• Compound Name: 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione
• PubChem CID: 159528366
• Molecular Formula: C30H23ClF3N3S
• Molecular Weight: 550.05 g/mol
• Exact Mass: 549.13
• IUPAC Name: 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione
• SMILES: Cc1cccc(C)c1CC(=S)C/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C30H23ClF3N3S/c1-18-4-3-5-19(2)25(18)14-23(38)16-35-15-20-6-9-24-21(12-20)7-10-28-29(24)36-17-37(28)27-11-8-22(13-26(27)31)30(32,33)34/h3-13,15,17H,14,16H2,1-2H3/b35-15+
• InChIKey: MCRBRGVYJGJBJQ-PTEHHBOZSA-N
• XLogP: 8.50
• TPSA: 30.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.05
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione (CID 159528366) is 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione.

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

The canonical SMILES for 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione is Cc1cccc(C)c1CC(=S)C/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(C(F)(F)F)cc2Cl)c1.

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

The InChIKey is MCRBRGVYJGJBJQ-PTEHHBOZSA-N. The full InChI is InChI=1S/C30H23ClF3N3S/c1-18-4-3-5-19(2)25(18)14-23(38)16-35-15-20-6-9-24-21(12-20)7-10-28-29(24)36-17-37(28)27-11-8-22(13-26(27)31)30(32,33)34/h3-13,15,17H,14,16H2,1-2H3/b35-15+.

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

1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione has a molecular weight of 550.05 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-chloro-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-3-(2,6-dimethylphenyl)propane-2-thione is sourced from PubChem (CID 159528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).