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

C21H33IN4OS — CID 109456465

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 109456465) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 109456465
• Molecular Formula: C21H33IN4OS
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC(C)(C)c1ccccc1C)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C21H32N4OS.HI/c1-15-10-8-9-11-18(15)21(3,4)14-23-20(22-5)25(6)12-17-13-27-19(24-17)16(2)26-7;/h8-11,13,16H,12,14H2,1-7H3,(H,22,23);1H
• InChIKey: ZPSNGGLYZQDNOQ-UHFFFAOYSA-N
• XLogP: 4.76
• 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	516.49
LogP ≤ 5	4.76
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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (CID 109456465) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCC(C)(C)c1ccccc1C)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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?

The InChIKey is ZPSNGGLYZQDNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-15-10-8-9-11-18(15)21(3,4)14-23-20(22-5)25(6)12-17-13-27-19(24-17)16(2)26-7;/h8-11,13,16H,12,14H2,1-7H3,(H,22,23);1H.

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 4.76, 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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109456465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).