2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide

C23H22Cl3N3OS — CID 2831455

About 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide

2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2831455) has the molecular formula C23H22Cl3N3OS and a molecular weight of 494.88 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 2831455
• Molecular Formula: C23H22Cl3N3OS
• Molecular Weight: 494.88 g/mol
• Exact Mass: 493.05
• IUPAC Name: 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide
• SMILES: Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C23H22Cl3N3OS/c1-14-10-11-15(2)19(12-14)27-22(31)29-21(23(24,25)26)28-20(30)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,21H,13H2,1-2H3,(H,28,30)(H2,27,29,31)
• InChIKey: CAUFRMPZPMZEQG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.88
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide (CID 2831455) is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1.

What is the InChIKey of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is CAUFRMPZPMZEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3OS/c1-14-10-11-15(2)19(12-14)27-22(31)29-21(23(24,25)26)28-20(30)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,21H,13H2,1-2H3,(H,28,30)(H2,27,29,31).

What are the key properties of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 494.88 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2831455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).