1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C18H24F3IN4O2S — CID 111523382

About 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523382) has the molecular formula C18H24F3IN4O2S and a molecular weight of 544.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111523382
• Molecular Formula: C18H24F3IN4O2S
• Molecular Weight: 544.38 g/mol
• Exact Mass: 544.06
• IUPAC Name: 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NCC(O)COc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C18H23F3N4O2S.HI/c1-3-22-17(25-10-16-23-8-12(2)28-16)24-9-14(26)11-27-15-6-4-5-13(7-15)18(19,20)21;/h4-8,14,26H,3,9-11H2,1-2H3,(H2,22,24,25);1H
• InChIKey: MECTXFQWNPRESJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.38
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523382) is 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC(O)COc1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is MECTXFQWNPRESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S.HI/c1-3-22-17(25-10-16-23-8-12(2)28-16)24-9-14(26)11-27-15-6-4-5-13(7-15)18(19,20)21;/h4-8,14,26H,3,9-11H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 544.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).