3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide

C22H17Cl4N5OS — CID 4530663

About 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 4530663) has the molecular formula C22H17Cl4N5OS and a molecular weight of 541.29 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 4530663
• Molecular Formula: C22H17Cl4N5OS
• Molecular Weight: 541.29 g/mol
• Exact Mass: 538.99
• IUPAC Name: 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(NC(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
• InChI: InChI=1S/C22H17Cl4N5OS/c23-15-6-4-5-14(13-15)19(32)28-20(22(24,25)26)29-21(33)27-16-9-11-18(12-10-16)31-30-17-7-2-1-3-8-17/h1-13,20H,(H,28,32)(H2,27,29,33)/b31-30+
• InChIKey: WNHQZDKEYLQIEB-NVQSTNCTSA-N
• XLogP: 7.17
• TPSA: 77.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.29
LogP ≤ 5	7.17
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 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide (CID 4530663) is 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is WNHQZDKEYLQIEB-NVQSTNCTSA-N. The full InChI is InChI=1S/C22H17Cl4N5OS/c23-15-6-4-5-14(13-15)19(32)28-20(22(24,25)26)29-21(33)27-16-9-11-18(12-10-16)31-30-17-7-2-1-3-8-17/h1-13,20H,(H,28,32)(H2,27,29,33)/b31-30+.

What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide?

3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 541.29 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 4530663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).