1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN5OS — CID 111871748

About 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871748) has the molecular formula C18H21F3IN5OS and a molecular weight of 539.37 g/mol. Its IUPAC name is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871748
• Molecular Formula: C18H21F3IN5OS
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.05
• IUPAC Name: 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cn2ccsc2n1.I
• InChI: InChI=1S/C18H20F3N5OS.HI/c1-2-22-16(24-10-14-11-26-7-8-28-17(26)25-14)23-9-13-3-5-15(6-4-13)27-12-18(19,20)21;/h3-8,11H,2,9-10,12H2,1H3,(H2,22,23,24);1H
• InChIKey: RZMIDNCCIJBIGF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 62.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871748) is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cn2ccsc2n1.I.

What is the InChIKey of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RZMIDNCCIJBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS.HI/c1-2-22-16(24-10-14-11-26-7-8-28-17(26)25-14)23-9-13-3-5-15(6-4-13)27-12-18(19,20)21;/h3-8,11H,2,9-10,12H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.37 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).