4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide

C23H20Cl3N3OS — CID 2906186

About 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide

4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2906186) has the molecular formula C23H20Cl3N3OS and a molecular weight of 492.86 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 2906186
• Molecular Formula: C23H20Cl3N3OS
• Molecular Weight: 492.86 g/mol
• Exact Mass: 491.04
• IUPAC Name: 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)NC(NC(=S)Nc2ccc(-c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C23H20Cl3N3OS/c1-15-7-9-18(10-8-15)20(30)28-21(23(24,25)26)29-22(31)27-19-13-11-17(12-14-19)16-5-3-2-4-6-16/h2-14,21H,1H3,(H,28,30)(H2,27,29,31)
• InChIKey: NHWWYYKCZSXUFG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.86
LogP ≤ 5	6.07
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 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide (CID 2906186) is 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(C(=O)NC(NC(=S)Nc2ccc(-c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is NHWWYYKCZSXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3OS/c1-15-7-9-18(10-8-15)20(30)28-21(23(24,25)26)29-22(31)27-19-13-11-17(12-14-19)16-5-3-2-4-6-16/h2-14,21H,1H3,(H,28,30)(H2,27,29,31).

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

4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 492.86 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2906186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).