4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide

C16H11Cl5N4O3S — CID 3381339

About 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide

4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3381339) has the molecular formula C16H11Cl5N4O3S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3381339
• Molecular Formula: C16H11Cl5N4O3S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 513.90
• IUPAC Name: 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
• InChI: InChI=1S/C16H11Cl5N4O3S/c17-9-3-1-8(2-4-9)13(26)23-14(16(19,20)21)24-15(29)22-12-6-5-10(25(27)28)7-11(12)18/h1-7,14H,(H,23,26)(H2,22,24,29)
• InChIKey: VZGABLKRNLBDQJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 96.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 3381339) is 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.

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

The InChIKey is VZGABLKRNLBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl5N4O3S/c17-9-3-1-8(2-4-9)13(26)23-14(16(19,20)21)24-15(29)22-12-6-5-10(25(27)28)7-11(12)18/h1-7,14H,(H,23,26)(H2,22,24,29).

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

4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).