4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide

C17H13Br2Cl4N3OS — CID 4239677

About 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide

4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4239677) has the molecular formula C17H13Br2Cl4N3OS and a molecular weight of 609.00 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 4239677
• Molecular Formula: C17H13Br2Cl4N3OS
• Molecular Weight: 609.00 g/mol
• Exact Mass: 604.79
• IUPAC Name: 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1cc(Br)c(NC(=S)NC(NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(Br)c1
• InChI: InChI=1S/C17H13Br2Cl4N3OS/c1-8-6-11(18)13(12(19)7-8)24-16(28)26-15(17(21,22)23)25-14(27)9-2-4-10(20)5-3-9/h2-7,15H,1H3,(H,25,27)(H2,24,26,28)
• InChIKey: NJPAHDKNPAFQKO-UHFFFAOYSA-N
• XLogP: 6.59
• 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	609.00
LogP ≤ 5	6.59
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-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 4239677) is 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cc(Br)c(NC(=S)NC(NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c(Br)c1.

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

The InChIKey is NJPAHDKNPAFQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2Cl4N3OS/c1-8-6-11(18)13(12(19)7-8)24-16(28)26-15(17(21,22)23)25-14(27)9-2-4-10(20)5-3-9/h2-7,15H,1H3,(H,25,27)(H2,24,26,28).

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

4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 609.00 g/mol, XLogP of 6.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4239677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).