Prothionamide

C₉H₁₂N₂S — CID 666418

About Prothionamide

Prothionamide (PubChem CID 666418) has the molecular formula C₉H₁₂N₂S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-propylpyridine-4-carbothioamide.

Molecular Properties

• Compound Name: Prothionamide
• PubChem CID: 666418
• Molecular Formula: C₉H₁₂N₂S
• Molecular Weight: 180.28 g/mol
• Exact Mass: 180.07
• IUPAC Name: 2-propylpyridine-4-carbothioamide
• SMILES: CCCc1cc(C(N)=S)ccn1
• InChI: InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)
• InChIKey: VRDIULHPQTYCLN-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.28
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Prothionamide?

The IUPAC name of Prothionamide (CID 666418) is 2-propylpyridine-4-carbothioamide.

What is the SMILES notation for Prothionamide?

The canonical SMILES for Prothionamide is CCCc1cc(C(N)=S)ccn1.

What is the InChIKey of Prothionamide?

The InChIKey is VRDIULHPQTYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12).

What are the key properties of Prothionamide?

Prothionamide has a molecular weight of 180.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Prothionamide is sourced from PubChem (CID 666418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 666418 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2314 — approved-drug record (CC BY-SA 4.0)

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