1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C20H31IN4OS — CID 109455301

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 109455301) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 109455301
• Molecular Formula: C20H31IN4OS
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.13
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC(C)c1ccc(C)cc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H30N4OS.HI/c1-14-7-9-17(10-8-14)15(2)11-22-20(21-4)24(5)12-18-13-26-19(23-18)16(3)25-6;/h7-10,13,15-16H,11-12H2,1-6H3,(H,21,22);1H
• InChIKey: JRTZFCJQBUBZDI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.59
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 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 109455301) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCC(C)c1ccc(C)cc1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is JRTZFCJQBUBZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-14-7-9-17(10-8-14)15(2)11-22-20(21-4)24(5)12-18-13-26-19(23-18)16(3)25-6;/h7-10,13,15-16H,11-12H2,1-6H3,(H,21,22);1H.

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109455301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).