3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C19H28FIN4O2S — CID 109456765

About 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456765) has the molecular formula C19H28FIN4O2S and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109456765
• Molecular Formula: C19H28FIN4O2S
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.10
• IUPAC Name: 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCOc1ccc(F)cc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H27FN4O2S.HI/c1-14(25-4)18-23-16(13-27-18)12-24(3)19(21-2)22-10-5-11-26-17-8-6-15(20)7-9-17;/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,22);1H
• InChIKey: CRBAHUJSHMNOTO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456765) is 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCCOc1ccc(F)cc1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is CRBAHUJSHMNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S.HI/c1-14(25-4)18-23-16(13-27-18)12-24(3)19(21-2)22-10-5-11-26-17-8-6-15(20)7-9-17;/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,22);1H.

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

3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).