1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C18H20BrIN4OS — CID 111591990

About 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111591990) has the molecular formula C18H20BrIN4OS and a molecular weight of 547.26 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111591990
• Molecular Formula: C18H20BrIN4OS
• Molecular Weight: 547.26 g/mol
• Exact Mass: 545.96
• IUPAC Name: 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1cc(Br)cs1.I
• InChI: InChI=1S/C18H19BrN4OS.HI/c1-12-3-5-13(6-4-12)17-23-15(10-24-17)8-21-18(20-2)22-9-16-7-14(19)11-25-16;/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22);1H
• InChIKey: XLTQXWPKWDBPLB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.26
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111591990) is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1cc(Br)cs1.I.

What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is XLTQXWPKWDBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS.HI/c1-12-3-5-13(6-4-12)17-23-15(10-24-17)8-21-18(20-2)22-9-16-7-14(19)11-25-16;/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 547.26 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).