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

C19H27F2IN4OS — CID 109456971

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

3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456971) has the molecular formula C19H27F2IN4OS and a molecular weight of 524.42 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109456971
• Molecular Formula: C19H27F2IN4OS
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.09
• IUPAC Name: 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(C)c1ccc(F)c(F)c1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H26F2N4OS.HI/c1-12(14-6-7-16(20)17(21)8-14)9-23-19(22-3)25(4)10-15-11-27-18(24-15)13(2)26-5;/h6-8,11-13H,9-10H2,1-5H3,(H,22,23);1H
• InChIKey: FZWNMPMHHZPVAB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456971) is 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC(C)c1ccc(F)c(F)c1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is FZWNMPMHHZPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4OS.HI/c1-12(14-6-7-16(20)17(21)8-14)9-23-19(22-3)25(4)10-15-11-27-18(24-15)13(2)26-5;/h6-8,11-13H,9-10H2,1-5H3,(H,22,23);1H.

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

3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 524.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).