2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide

C23H18Cl5N3OS — CID 3562838

About 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide

2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3562838) has the molecular formula C23H18Cl5N3OS and a molecular weight of 561.75 g/mol. Its IUPAC name is 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 3562838
• Molecular Formula: C23H18Cl5N3OS
• Molecular Weight: 561.75 g/mol
• Exact Mass: 558.96
• IUPAC Name: 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• SMILES: O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H18Cl5N3OS/c24-16-11-12-17(25)18(13-16)29-22(33)31-21(23(26,27)28)30-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,30,32)(H2,29,31,33)
• InChIKey: RVGNQRBLXQZKMO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide (CID 3562838) is 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide is O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is RVGNQRBLXQZKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl5N3OS/c24-16-11-12-17(25)18(13-16)29-22(33)31-21(23(26,27)28)30-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,30,32)(H2,29,31,33).

What are the key properties of 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 561.75 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3562838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).