2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide

C17H14Cl5N3O2S — CID 3465127

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

2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3465127) has the molecular formula C17H14Cl5N3O2S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3465127
• Molecular Formula: C17H14Cl5N3O2S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 498.92
• IUPAC Name: 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccccc1C(=O)NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H14Cl5N3O2S/c1-27-12-8-3-2-5-9(12)14(26)24-15(17(20,21)22)25-16(28)23-13-10(18)6-4-7-11(13)19/h2-8,15H,1H3,(H,24,26)(H2,23,25,28)
• InChIKey: BNJKWVXSZYBXEW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 3465127) is 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is COc1ccccc1C(=O)NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl.

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

The InChIKey is BNJKWVXSZYBXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl5N3O2S/c1-27-12-8-3-2-5-9(12)14(26)24-15(17(20,21)22)25-16(28)23-13-10(18)6-4-7-11(13)19/h2-8,15H,1H3,(H,24,26)(H2,23,25,28).

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

2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3465127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).