2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide

C22H17Cl3N6O3S — CID 98334632

About 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide

2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 98334632) has the molecular formula C22H17Cl3N6O3S and a molecular weight of 551.84 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 98334632
• Molecular Formula: C22H17Cl3N6O3S
• Molecular Weight: 551.84 g/mol
• Exact Mass: 550.01
• IUPAC Name: 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H17Cl3N6O3S/c23-22(24,25)20(27-19(32)17-8-4-5-9-18(17)31(33)34)28-21(35)26-14-10-12-16(13-11-14)30-29-15-6-2-1-3-7-15/h1-13,20H,(H,27,32)(H2,26,28,35)/b30-29+/t20-/m0/s1
• InChIKey: OAGCQXQUUIRADQ-ZLBRTXFESA-N
• XLogP: 6.42
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.84
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (CID 98334632) is 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-].

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

The InChIKey is OAGCQXQUUIRADQ-ZLBRTXFESA-N. The full InChI is InChI=1S/C22H17Cl3N6O3S/c23-22(24,25)20(27-19(32)17-8-4-5-9-18(17)31(33)34)28-21(35)26-14-10-12-16(13-11-14)30-29-15-6-2-1-3-7-15/h1-13,20H,(H,27,32)(H2,26,28,35)/b30-29+/t20-/m0/s1.

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

2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 551.84 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 98334632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).