2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

C18H16Cl5N3OS — CID 5064195

About 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 5064195) has the molecular formula C18H16Cl5N3OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 5064195
• Molecular Formula: C18H16Cl5N3OS
• Molecular Weight: 499.68 g/mol
• Exact Mass: 496.95
• IUPAC Name: 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(NC(=S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C18H16Cl5N3OS/c1-9-3-6-14(10(2)7-9)24-17(28)26-16(18(21,22)23)25-15(27)12-5-4-11(19)8-13(12)20/h3-8,16H,1-2H3,(H,25,27)(H2,24,26,28)
• InChIKey: IGKUOGDLEQMYES-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	6.02
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 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 5064195) is 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c(C)c1.

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

The InChIKey is IGKUOGDLEQMYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl5N3OS/c1-9-3-6-14(10(2)7-9)24-17(28)26-16(18(21,22)23)25-15(27)12-5-4-11(19)8-13(12)20/h3-8,16H,1-2H3,(H,25,27)(H2,24,26,28).

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

2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 499.68 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 5064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).