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

C23H28Cl3N3O3S — CID 5253789

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

4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 5253789) has the molecular formula C23H28Cl3N3O3S and a molecular weight of 532.92 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 5253789
• Molecular Formula: C23H28Cl3N3O3S
• Molecular Weight: 532.92 g/mol
• Exact Mass: 531.09
• IUPAC Name: 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: CCCCCCOc1ccc(NC(=S)NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C23H28Cl3N3O3S/c1-3-4-5-6-15-32-19-13-9-17(10-14-19)27-22(33)29-21(23(24,25)26)28-20(30)16-7-11-18(31-2)12-8-16/h7-14,21H,3-6,15H2,1-2H3,(H,28,30)(H2,27,29,33)
• InChIKey: JTNIWGLIDRHSGY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.92
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 5253789) is 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide is CCCCCCOc1ccc(NC(=S)NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is JTNIWGLIDRHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O3S/c1-3-4-5-6-15-32-19-13-9-17(10-14-19)27-22(33)29-21(23(24,25)26)28-20(30)16-7-11-18(31-2)12-8-16/h7-14,21H,3-6,15H2,1-2H3,(H,28,30)(H2,27,29,33).

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

4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 532.92 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 5253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).