1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C20H27IN4O2S — CID 111945358

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111945358) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111945358
• Molecular Formula: C20H27IN4O2S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.09
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
• SMILES: CCOCCCCN/C(=N\C)NCc1ccc(-c2nc3ccccc3s2)o1.I
• InChI: InChI=1S/C20H26N4O2S.HI/c1-3-25-13-7-6-12-22-20(21-2)23-14-15-10-11-17(26-15)19-24-16-8-4-5-9-18(16)27-19;/h4-5,8-11H,3,6-7,12-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: MKCQPWWEYSXLJU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111945358) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1ccc(-c2nc3ccccc3s2)o1.I.

What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?

The InChIKey is MKCQPWWEYSXLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-3-25-13-7-6-12-22-20(21-2)23-14-15-10-11-17(26-15)19-24-16-8-4-5-9-18(16)27-19;/h4-5,8-11H,3,6-7,12-14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).