2-Azido-4-chlorobenzenecarbothioamide

C₇H₅ClN₄S — CID 169326578

About 2-Azido-4-chlorobenzenecarbothioamide

2-Azido-4-chlorobenzenecarbothioamide (PubChem CID 169326578) has the molecular formula C₇H₅ClN₄S and a molecular weight of 212.67 g/mol. Its IUPAC name is 2-azido-4-chlorobenzenecarbothioamide.

Molecular Properties

• Compound Name: 2-Azido-4-chlorobenzenecarbothioamide
• PubChem CID: 169326578
• Molecular Formula: C₇H₅ClN₄S
• Molecular Weight: 212.67 g/mol
• Exact Mass: 211.99
• IUPAC Name: 2-azido-4-chlorobenzenecarbothioamide
• SMILES: [N-]=[N+]=Nc1cc(Cl)ccc1C(N)=S
• InChI: InChI=1S/C7H5ClN4S/c8-4-1-2-5(7(9)13)6(3-4)11-12-10/h1-3H,(H2,9,13)
• InChIKey: ASEDAJIIVRTCGC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 74.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-Azido-4-chlorobenzenecarbothioamide?

The IUPAC name of 2-Azido-4-chlorobenzenecarbothioamide (CID 169326578) is 2-azido-4-chlorobenzenecarbothioamide.

What is the SMILES notation for 2-Azido-4-chlorobenzenecarbothioamide?

The canonical SMILES for 2-Azido-4-chlorobenzenecarbothioamide is [N-]=[N+]=Nc1cc(Cl)ccc1C(N)=S.

What is the InChIKey of 2-Azido-4-chlorobenzenecarbothioamide?

The InChIKey is ASEDAJIIVRTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4S/c8-4-1-2-5(7(9)13)6(3-4)11-12-10/h1-3H,(H2,9,13).

What are the key properties of 2-Azido-4-chlorobenzenecarbothioamide?

2-Azido-4-chlorobenzenecarbothioamide has a molecular weight of 212.67 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Azido-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 169326578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169326578 — identifiers, structure, computed properties (public domain)

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