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

C17H15Cl3IN3O2S — CID 3745827

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

2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3745827) has the molecular formula C17H15Cl3IN3O2S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3745827
• Molecular Formula: C17H15Cl3IN3O2S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 556.90
• IUPAC Name: 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccccc1C(=O)NC(NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H15Cl3IN3O2S/c1-26-13-9-5-2-6-10(13)14(25)23-15(17(18,19)20)24-16(27)22-12-8-4-3-7-11(12)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)
• InChIKey: WQGIYHSWVKLFGZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.71
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': 'iodine', '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-iodophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide (CID 3745827) is 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide is COc1ccccc1C(=O)NC(NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl.

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

The InChIKey is WQGIYHSWVKLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3IN3O2S/c1-26-13-9-5-2-6-10(13)14(25)23-15(17(18,19)20)24-16(27)22-12-8-4-3-7-11(12)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,27).

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

2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 558.66 g/mol, XLogP of 4.71, 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-iodophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3745827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).