2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide

C25H24Cl3N5OS — CID 98297050

About 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide

2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide (PubChem CID 98297050) has the molecular formula C25H24Cl3N5OS and a molecular weight of 548.93 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
• PubChem CID: 98297050
• Molecular Formula: C25H24Cl3N5OS
• Molecular Weight: 548.93 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
• SMILES: Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1C
• InChI: InChI=1S/C25H24Cl3N5OS/c1-16-8-6-7-11-20(16)32-33-21-13-12-19(14-17(21)2)29-24(35)31-23(25(26,27)28)30-22(34)15-18-9-4-3-5-10-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H2,29,31,35)/b33-32+/t23-/m0/s1
• InChIKey: GCKWEQVNSQDDRC-FXLXZQHNSA-N
• XLogP: 7.06
• TPSA: 77.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide (CID 98297050) is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide is Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1C.

What is the InChIKey of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?

The InChIKey is GCKWEQVNSQDDRC-FXLXZQHNSA-N. The full InChI is InChI=1S/C25H24Cl3N5OS/c1-16-8-6-7-11-20(16)32-33-21-13-12-19(14-17(21)2)29-24(35)31-23(25(26,27)28)30-22(34)15-18-9-4-3-5-10-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H2,29,31,35)/b33-32+/t23-/m0/s1.

What are the key properties of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide?

2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide has a molecular weight of 548.93 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 98297050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).