Nifurtimox

C₁₀H₁₃N₃O₅S — CID 6842999

About Nifurtimox

Nifurtimox (PubChem CID 6842999) has the molecular formula C₁₀H₁₃N₃O₅S and a molecular weight of 287.30 g/mol. Its IUPAC name is (E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

• Compound Name: Nifurtimox
• PubChem CID: 6842999
• Molecular Formula: C₁₀H₁₃N₃O₅S
• Molecular Weight: 287.30 g/mol
• Exact Mass: 287.06
• IUPAC Name: (E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine
• SMILES: CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
• InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
• XLogP: 0.64
• TPSA: 106.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.30
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 Nifurtimox?

The IUPAC name of Nifurtimox (CID 6842999) is (E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine.

What is the SMILES notation for Nifurtimox?

The canonical SMILES for Nifurtimox is CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1.

What is the InChIKey of Nifurtimox?

The InChIKey is ARFHIAQFJWUCFH-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+.

What are the key properties of Nifurtimox?

Nifurtimox has a molecular weight of 287.30 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nifurtimox is sourced from PubChem (CID 6842999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6842999 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1929 — approved-drug record (CC BY-SA 4.0)

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