3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide

C18H17BrCl3N3O2S — CID 4551667

About 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide

3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4551667) has the molecular formula C18H17BrCl3N3O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 4551667
• Molecular Formula: C18H17BrCl3N3O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 522.93
• IUPAC Name: 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: CCOc1ccc(NC(=S)NC(NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C18H17BrCl3N3O2S/c1-2-27-14-8-6-13(7-9-14)23-17(28)25-16(18(20,21)22)24-15(26)11-4-3-5-12(19)10-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28)
• InChIKey: KRKPMHORARJQLR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.26
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 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 4551667) is 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is CCOc1ccc(NC(=S)NC(NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is KRKPMHORARJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl3N3O2S/c1-2-27-14-8-6-13(7-9-14)23-17(28)25-16(18(20,21)22)24-15(26)11-4-3-5-12(19)10-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28).

What are the key properties of 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?

3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 525.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4551667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).