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

C16H11BrCl5N3OS — CID 2302489

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

4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2302489) has the molecular formula C16H11BrCl5N3OS and a molecular weight of 550.52 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2302489
• Molecular Formula: C16H11BrCl5N3OS
• Molecular Weight: 550.52 g/mol
• Exact Mass: 546.82
• IUPAC Name: 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C16H11BrCl5N3OS/c17-9-6-4-8(5-7-9)13(26)24-14(16(20,21)22)25-15(27)23-12-10(18)2-1-3-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)/t14-/m0/s1
• InChIKey: GUUIXXKSSWFGPM-AWEZNQCLSA-N
• XLogP: 6.17
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	6.17
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-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 2302489) is 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1.

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

The InChIKey is GUUIXXKSSWFGPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11BrCl5N3OS/c17-9-6-4-8(5-7-9)13(26)24-14(16(20,21)22)25-15(27)23-12-10(18)2-1-3-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)/t14-/m0/s1.

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

4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 550.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2302489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).