4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide

C16H10BrCl6N3OS — CID 3780337

About 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide

4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3780337) has the molecular formula C16H10BrCl6N3OS and a molecular weight of 584.97 g/mol. Its IUPAC name is 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3780337
• Molecular Formula: C16H10BrCl6N3OS
• Molecular Weight: 584.97 g/mol
• Exact Mass: 580.79
• IUPAC Name: 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C16H10BrCl6N3OS/c17-8-3-1-7(2-4-8)13(27)25-14(16(21,22)23)26-15(28)24-12-10(19)5-9(18)6-11(12)20/h1-6,14H,(H,25,27)(H2,24,26,28)
• InChIKey: BAPDQDJVXFLGEL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.97
LogP ≤ 5	6.82
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 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 3780337) is 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is BAPDQDJVXFLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl6N3OS/c17-8-3-1-7(2-4-8)13(27)25-14(16(21,22)23)26-15(28)24-12-10(19)5-9(18)6-11(12)20/h1-6,14H,(H,25,27)(H2,24,26,28).

What are the key properties of 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 584.97 g/mol, XLogP of 6.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).