2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H24BrIN4O2S — CID 111523068

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523068) has the molecular formula C17H24BrIN4O2S and a molecular weight of 555.28 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111523068
• Molecular Formula: C17H24BrIN4O2S
• Molecular Weight: 555.28 g/mol
• Exact Mass: 553.98
• IUPAC Name: 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCc1ncc(C)s1.I
• InChI: InChI=1S/C17H23BrN4O2S.HI/c1-5-19-17(22-10-16-20-8-11(2)25-16)21-9-12-6-14(23-3)15(24-4)7-13(12)18;/h6-8H,5,9-10H2,1-4H3,(H2,19,21,22);1H
• InChIKey: ZLPJYEAZZPXZCC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.28
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523068) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCc1ncc(C)s1.I.

What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZLPJYEAZZPXZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2S.HI/c1-5-19-17(22-10-16-20-8-11(2)25-16)21-9-12-6-14(23-3)15(24-4)7-13(12)18;/h6-8H,5,9-10H2,1-4H3,(H2,19,21,22);1H.

What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 555.28 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).