1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C17H21F4IN4OS — CID 111689315

About 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689315) has the molecular formula C17H21F4IN4OS and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689315
• Molecular Formula: C17H21F4IN4OS
• Molecular Weight: 532.35 g/mol
• Exact Mass: 532.04
• IUPAC Name: 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCOc1ccc(F)cc1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C17H20F4N4OS.HI/c1-22-16(23-8-2-10-26-13-5-3-12(18)4-6-13)24-9-7-15-25-14(11-27-15)17(19,20)21;/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24);1H
• InChIKey: JNOZLLQVDKOEQM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689315) is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCCOc1ccc(F)cc1)NCCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is JNOZLLQVDKOEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4OS.HI/c1-22-16(23-8-2-10-26-13-5-3-12(18)4-6-13)24-9-7-15-25-14(11-27-15)17(19,20)21;/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 532.35 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).