1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C20H28IN7O2S — CID 109456039

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456039) has the molecular formula C20H28IN7O2S and a molecular weight of 557.46 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109456039
• Molecular Formula: C20H28IN7O2S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H27N7O2S.HI/c1-13(28-4)19-23-15(12-30-19)11-27(3)20(21-2)22-10-17-24-18(26-25-17)14-6-8-16(29-5)9-7-14;/h6-9,12-13H,10-11H2,1-5H3,(H,21,22)(H,24,25,26);1H
• InChIKey: FXLYFGMHGLAENA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 100.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456039) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is FXLYFGMHGLAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S.HI/c1-13(28-4)19-23-15(12-30-19)11-27(3)20(21-2)22-10-17-24-18(26-25-17)14-6-8-16(29-5)9-7-14;/h6-9,12-13H,10-11H2,1-5H3,(H,21,22)(H,24,25,26);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 557.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).