1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H22F3IN4OS — CID 111523174

About 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111523174) has the molecular formula C17H22F3IN4OS and a molecular weight of 514.36 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111523174
• Molecular Formula: C17H22F3IN4OS
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.05
• IUPAC Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCc1ncc(C)s1.I
• InChI: InChI=1S/C17H21F3N4OS.HI/c1-3-21-16(24-10-15-22-8-12(2)26-15)23-9-13-5-4-6-14(7-13)25-11-17(18,19)20;/h4-8H,3,9-11H2,1-2H3,(H2,21,23,24);1H
• InChIKey: JEXZIAWPFLZNBD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111523174) is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCc1ncc(C)s1.I.

What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JEXZIAWPFLZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS.HI/c1-3-21-16(24-10-15-22-8-12(2)26-15)23-9-13-5-4-6-14(7-13)25-11-17(18,19)20;/h4-8H,3,9-11H2,1-2H3,(H2,21,23,24);1H.

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

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).