4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide

C23H20Cl3N5O2S — CID 98116914

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

4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 98116914) has the molecular formula C23H20Cl3N5O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 98116914
• Molecular Formula: C23H20Cl3N5O2S
• Molecular Weight: 536.87 g/mol
• Exact Mass: 535.04
• IUPAC Name: 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C23H20Cl3N5O2S/c1-33-19-13-7-15(8-14-19)20(32)28-21(23(24,25)26)29-22(34)27-16-9-11-18(12-10-16)31-30-17-5-3-2-4-6-17/h2-14,21H,1H3,(H,28,32)(H2,27,29,34)/b31-30+/t21-/m1/s1
• InChIKey: CUXQMUXMNKAQPA-LCYJPPDJSA-N
• XLogP: 6.52
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.87
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (CID 98116914) is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1.

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

The InChIKey is CUXQMUXMNKAQPA-LCYJPPDJSA-N. The full InChI is InChI=1S/C23H20Cl3N5O2S/c1-33-19-13-7-15(8-14-19)20(32)28-21(23(24,25)26)29-22(34)27-16-9-11-18(12-10-16)31-30-17-5-3-2-4-6-17/h2-14,21H,1H3,(H,28,32)(H2,27,29,34)/b31-30+/t21-/m1/s1.

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

4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 536.87 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 98116914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).