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

C18H16Br2Cl3N3OS — CID 4510688

About 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide

3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4510688) has the molecular formula C18H16Br2Cl3N3OS and a molecular weight of 588.58 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 4510688
• Molecular Formula: C18H16Br2Cl3N3OS
• Molecular Weight: 588.58 g/mol
• Exact Mass: 584.84
• IUPAC Name: 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1cccc(C(=O)NC(NC(=S)Nc2c(C)cc(Br)cc2Br)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C18H16Br2Cl3N3OS/c1-9-4-3-5-11(6-9)15(27)25-16(18(21,22)23)26-17(28)24-14-10(2)7-12(19)8-13(14)20/h3-8,16H,1-2H3,(H,25,27)(H2,24,26,28)
• InChIKey: PYMSGJFNXANEHJ-UHFFFAOYSA-N
• XLogP: 6.24
• 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	588.58
LogP ≤ 5	6.24
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 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 4510688) is 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cccc(C(=O)NC(NC(=S)Nc2c(C)cc(Br)cc2Br)C(Cl)(Cl)Cl)c1.

What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is PYMSGJFNXANEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2Cl3N3OS/c1-9-4-3-5-11(6-9)15(27)25-16(18(21,22)23)26-17(28)24-14-10(2)7-12(19)8-13(14)20/h3-8,16H,1-2H3,(H,25,27)(H2,24,26,28).

What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide?

3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 588.58 g/mol, XLogP of 6.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4510688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).