2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline

C₁₀H₁₀ClN₃S₂ — CID 79142237

About 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline (PubChem CID 79142237) has the molecular formula C₁₀H₁₀ClN₃S₂ and a molecular weight of 271.80 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline.

Molecular Properties

• Compound Name: 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline
• PubChem CID: 79142237
• Molecular Formula: C₁₀H₁₀ClN₃S₂
• Molecular Weight: 271.80 g/mol
• Exact Mass: 271.00
• IUPAC Name: 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline
• SMILES: Cc1ccc(N)c(SCc2nnsc2Cl)c1
• InChI: InChI=1S/C10H10ClN3S2/c1-6-2-3-7(12)9(4-6)15-5-8-10(11)16-14-13-8/h2-4H,5,12H2,1H3
• InChIKey: MGYKQKAWEWDGLW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.80
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline?

The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline (CID 79142237) is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline.

What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline?

The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)c(SCc2nnsc2Cl)c1.

What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline?

The InChIKey is MGYKQKAWEWDGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c1-6-2-3-7(12)9(4-6)15-5-8-10(11)16-14-13-8/h2-4H,5,12H2,1H3.

What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline?

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline has a molecular weight of 271.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79142237 — identifiers, structure, computed properties (public domain)

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