2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide

C17H14Cl5N3OS — CID 2301575

About 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2301575) has the molecular formula C17H14Cl5N3OS and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 2301575
• Molecular Formula: C17H14Cl5N3OS
• Molecular Weight: 485.65 g/mol
• Exact Mass: 482.93
• IUPAC Name: 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
• SMILES: O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H14Cl5N3OS/c18-12-7-6-11(9-13(12)19)23-16(27)25-15(17(20,21)22)24-14(26)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H,24,26)(H2,23,25,27)/t15-/m1/s1
• InChIKey: HAIYSPMYTDHSLH-OAHLLOKOSA-N
• XLogP: 5.34
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.34
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-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide (CID 2301575) is 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide is O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.

What is the InChIKey of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is HAIYSPMYTDHSLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14Cl5N3OS/c18-12-7-6-11(9-13(12)19)23-16(27)25-15(17(20,21)22)24-14(26)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H,24,26)(H2,23,25,27)/t15-/m1/s1.

What are the key properties of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2301575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).