2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide

C21H17Br2N3O4S — CID 4505568

About 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide (PubChem CID 4505568) has the molecular formula C21H17Br2N3O4S and a molecular weight of 567.26 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
• PubChem CID: 4505568
• Molecular Formula: C21H17Br2N3O4S
• Molecular Weight: 567.26 g/mol
• Exact Mass: 564.93
• IUPAC Name: 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
• SMILES: O=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br
• InChI: InChI=1S/C21H17Br2N3O4S/c22-15-6-8-18(17(23)10-15)30-11-19(27)24-21(31)26-25-20(28)12-29-16-7-5-13-3-1-2-4-14(13)9-16/h1-10H,11-12H2,(H,25,28)(H2,24,26,27,31)
• InChIKey: PTQGRXJWJOIDBX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.26
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide?

The IUPAC name of 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide (CID 4505568) is 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide.

What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide?

The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide is O=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)COc1ccc(Br)cc1Br.

What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide?

The InChIKey is PTQGRXJWJOIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N3O4S/c22-15-6-8-18(17(23)10-15)30-11-19(27)24-21(31)26-25-20(28)12-29-16-7-5-13-3-1-2-4-14(13)9-16/h1-10H,11-12H2,(H,25,28)(H2,24,26,27,31).

What are the key properties of 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide?

2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide has a molecular weight of 567.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4505568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).