2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide

C23H19Cl3N4O3S — CID 2830341

About 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide

2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2830341) has the molecular formula C23H19Cl3N4O3S and a molecular weight of 537.86 g/mol. Its IUPAC name is 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 2830341
• Molecular Formula: C23H19Cl3N4O3S
• Molecular Weight: 537.86 g/mol
• Exact Mass: 536.02
• IUPAC Name: 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
• SMILES: O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H19Cl3N4O3S/c24-23(25,26)21(29-22(34)27-17-11-13-18(14-12-17)30(32)33)28-20(31)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19,21H,(H,28,31)(H2,27,29,34)
• InChIKey: TVPDYDPUADCEFO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.86
LogP ≤ 5	5.53
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 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 2830341) is 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide.

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

The canonical SMILES for 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide is O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1.

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

The InChIKey is TVPDYDPUADCEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O3S/c24-23(25,26)21(29-22(34)27-17-11-13-18(14-12-17)30(32)33)28-20(31)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19,21H,(H,28,31)(H2,27,29,34).

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

2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 537.86 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2830341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).