2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide

C21H24Cl3N3O2S — CID 2282761

About 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide

2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2282761) has the molecular formula C21H24Cl3N3O2S and a molecular weight of 488.87 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 2282761
• Molecular Formula: C21H24Cl3N3O2S
• Molecular Weight: 488.87 g/mol
• Exact Mass: 487.07
• IUPAC Name: 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
• SMILES: CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C21H24Cl3N3O2S/c1-4-15-6-8-16(9-7-15)29-12-18(28)26-19(21(22,23)24)27-20(30)25-17-10-5-13(2)11-14(17)3/h5-11,19H,4,12H2,1-3H3,(H,26,28)(H2,25,27,30)/t19-/m1/s1
• InChIKey: GQWBXOYZCDSIJC-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (CID 2282761) is 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is GQWBXOYZCDSIJC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24Cl3N3O2S/c1-4-15-6-8-16(9-7-15)29-12-18(28)26-19(21(22,23)24)27-20(30)25-17-10-5-13(2)11-14(17)3/h5-11,19H,4,12H2,1-3H3,(H,26,28)(H2,25,27,30)/t19-/m1/s1.

What are the key properties of 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?

2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 488.87 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2282761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).