2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide

C17H14Cl4N4O4S — CID 3628411

About 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide

2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3628411) has the molecular formula C17H14Cl4N4O4S and a molecular weight of 512.20 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3628411
• Molecular Formula: C17H14Cl4N4O4S
• Molecular Weight: 512.20 g/mol
• Exact Mass: 509.95
• IUPAC Name: 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H14Cl4N4O4S/c1-29-13-7-6-9(25(27)28)8-12(13)22-16(30)24-15(17(19,20)21)23-14(26)10-4-2-3-5-11(10)18/h2-8,15H,1H3,(H,23,26)(H2,22,24,30)
• InChIKey: IQRQGBQEOQLZDS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 105.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.20
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 3628411) is 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl.

What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is IQRQGBQEOQLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4N4O4S/c1-29-13-7-6-9(25(27)28)8-12(13)22-16(30)24-15(17(19,20)21)23-14(26)10-4-2-3-5-11(10)18/h2-8,15H,1H3,(H,23,26)(H2,22,24,30).

What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?

2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 512.20 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3628411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).