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

C22H25Cl4N3O2S — CID 5253781

About 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 5253781) has the molecular formula C22H25Cl4N3O2S and a molecular weight of 537.34 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 5253781
• Molecular Formula: C22H25Cl4N3O2S
• Molecular Weight: 537.34 g/mol
• Exact Mass: 535.04
• IUPAC Name: 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: CCCCCCOc1ccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C22H25Cl4N3O2S/c1-2-3-4-5-13-31-18-11-9-17(10-12-18)27-21(32)29-20(22(24,25)26)28-19(30)15-7-6-8-16(23)14-15/h6-12,14,20H,2-5,13H2,1H3,(H,28,30)(H2,27,29,32)
• InChIKey: UKGSSAZZPBQSED-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 5253781) is 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide is CCCCCCOc1ccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is UKGSSAZZPBQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl4N3O2S/c1-2-3-4-5-13-31-18-11-9-17(10-12-18)27-21(32)29-20(22(24,25)26)28-19(30)15-7-6-8-16(23)14-15/h6-12,14,20H,2-5,13H2,1H3,(H,28,30)(H2,27,29,32).

What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide?

3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 537.34 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 5253781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).