N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide

C25H23ClN4O2S — CID 54860499

About N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide

N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 54860499) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide
• PubChem CID: 54860499
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide
• SMILES: Cc1cc(C)cc(OCC(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)c(C)cc4[nH]3)c2)c1
• InChI: InChI=1S/C25H23ClN4O2S/c1-14-7-15(2)9-19(8-14)32-13-23(31)30-25(33)27-18-6-4-5-17(11-18)24-28-21-10-16(3)20(26)12-22(21)29-24/h4-12H,13H2,1-3H3,(H,28,29)(H2,27,30,31,33)
• InChIKey: JOVPOJHRZLLJDW-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide (CID 54860499) is N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide is Cc1cc(C)cc(OCC(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)c(C)cc4[nH]3)c2)c1.

What is the InChIKey of N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide?

The InChIKey is JOVPOJHRZLLJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-14-7-15(2)9-19(8-14)32-13-23(31)30-25(33)27-18-6-4-5-17(11-18)24-28-21-10-16(3)20(26)12-22(21)29-24/h4-12H,13H2,1-3H3,(H,28,29)(H2,27,30,31,33).

What are the key properties of N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide?

N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 54860499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).