Carnidazole

C₈H₁₂N₄O₃S — CID 3032998

About Carnidazole

Carnidazole (PubChem CID 3032998) has the molecular formula C₈H₁₂N₄O₃S and a molecular weight of 244.28 g/mol. Its IUPAC name is O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.

Molecular Properties

• Compound Name: Carnidazole
• PubChem CID: 3032998
• Molecular Formula: C₈H₁₂N₄O₃S
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.06
• IUPAC Name: O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
• SMILES: COC(=S)NCCn1c([N+](=O)[O-])cnc1C
• InChI: InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
• InChIKey: OVEVHVURWWTPFC-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 82.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.28
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carnidazole?

The IUPAC name of Carnidazole (CID 3032998) is O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.

What is the SMILES notation for Carnidazole?

The canonical SMILES for Carnidazole is COC(=S)NCCn1c([N+](=O)[O-])cnc1C.

What is the InChIKey of Carnidazole?

The InChIKey is OVEVHVURWWTPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16).

What are the key properties of Carnidazole?

Carnidazole has a molecular weight of 244.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Carnidazole is sourced from PubChem (CID 3032998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3032998 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5659 — approved-drug record (CC BY-SA 4.0)

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