4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine

C₁₀H₁₂N₆O₂S₂ — CID 25105549

About 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine

4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine (PubChem CID 25105549) has the molecular formula C₁₀H₁₂N₆O₂S₂ and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine.

Molecular Properties

• Compound Name: 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
• PubChem CID: 25105549
• Molecular Formula: C₁₀H₁₂N₆O₂S₂
• Molecular Weight: 312.38 g/mol
• Exact Mass: 312.05
• IUPAC Name: 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
• SMILES: Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1
• InChI: InChI=1S/C10H12N6O2S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6H,2-5H2,1H3
• InChIKey: KSAULGOCBDUJIU-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 89.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.38
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?

The IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine (CID 25105549) is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine.

What is the SMILES notation for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?

The canonical SMILES for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine is Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1.

What is the InChIKey of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?

The InChIKey is KSAULGOCBDUJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6H,2-5H2,1H3.

What are the key properties of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?

4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine has a molecular weight of 312.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine is sourced from PubChem (CID 25105549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25105549 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.