4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline

C₁₄H₁₅N₃O₂S — CID 102925861

About 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline

4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline (PubChem CID 102925861) has the molecular formula C₁₄H₁₅N₃O₂S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline.

Molecular Properties

• Compound Name: 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
• PubChem CID: 102925861
• Molecular Formula: C₁₄H₁₅N₃O₂S
• Molecular Weight: 289.36 g/mol
• Exact Mass: 289.09
• IUPAC Name: 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
• SMILES: Cc1cc(C)nc(SCc2ccc(N)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C14H15N3O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8,15H2,1-2H3
• InChIKey: ZSOOAECSFRKPGD-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.36
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?

The IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline (CID 102925861) is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline.

What is the SMILES notation for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?

The canonical SMILES for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline is Cc1cc(C)nc(SCc2ccc(N)c([N+](=O)[O-])c2)c1.

What is the InChIKey of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?

The InChIKey is ZSOOAECSFRKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-10(2)16-14(6-9)20-8-11-3-4-12(15)13(7-11)17(18)19/h3-7H,8,15H2,1-2H3.

What are the key properties of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline?

4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline has a molecular weight of 289.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline is sourced from PubChem (CID 102925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102925861 — identifiers, structure, computed properties (public domain)

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