3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide

C₆H₁₃F₃N₄O₂S — CID 114813493

About 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide

3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide (PubChem CID 114813493) has the molecular formula C₆H₁₃F₃N₄O₂S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide.

Molecular Properties

• Compound Name: 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
• PubChem CID: 114813493
• Molecular Formula: C₆H₁₃F₃N₄O₂S
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.07
• IUPAC Name: 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
• SMILES: [H]/N=C(\N)CCN(C)S(=O)(=O)NCC(F)(F)F
• InChI: InChI=1S/C6H13F3N4O2S/c1-13(3-2-5(10)11)16(14,15)12-4-6(7,8)9/h12H,2-4H2,1H3,(H3,10,11)
• InChIKey: OLBUJNSQYPSAIU-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 99.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.26
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?

The IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide (CID 114813493) is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide.

What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?

The canonical SMILES for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide is [H]/N=C(\N)CCN(C)S(=O)(=O)NCC(F)(F)F.

What is the InChIKey of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?

The InChIKey is OLBUJNSQYPSAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N4O2S/c1-13(3-2-5(10)11)16(14,15)12-4-6(7,8)9/h12H,2-4H2,1H3,(H3,10,11).

What are the key properties of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide?

3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide has a molecular weight of 262.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide is sourced from PubChem (CID 114813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114813493 — identifiers, structure, computed properties (public domain)

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