2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide

C16H12Cl4N4O3S — CID 1380050

About 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide

2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1380050) has the molecular formula C16H12Cl4N4O3S and a molecular weight of 482.18 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 1380050
• Molecular Formula: C16H12Cl4N4O3S
• Molecular Weight: 482.18 g/mol
• Exact Mass: 479.94
• IUPAC Name: 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H12Cl4N4O3S/c17-9-4-3-5-10(8-9)21-15(28)23-14(16(18,19)20)22-13(25)11-6-1-2-7-12(11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)/t14-/m0/s1
• InChIKey: FHGDGRYMSPZHDA-AWEZNQCLSA-N
• XLogP: 4.66
• TPSA: 96.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.18
LogP ≤ 5	4.66
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-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide (CID 1380050) is 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is FHGDGRYMSPZHDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12Cl4N4O3S/c17-9-4-3-5-10(8-9)21-15(28)23-14(16(18,19)20)22-13(25)11-6-1-2-7-12(11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)/t14-/m0/s1.

What are the key properties of 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide?

2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 482.18 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1380050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).