1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C14H25BrIN3O3S2 — CID 111517245

About 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111517245) has the molecular formula C14H25BrIN3O3S2 and a molecular weight of 554.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111517245
• Molecular Formula: C14H25BrIN3O3S2
• Molecular Weight: 554.31 g/mol
• Exact Mass: 552.96
• IUPAC Name: 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1ccc(Br)s1.I
• InChI: InChI=1S/C14H24BrN3O3S2.HI/c1-4-16-14(17-7-8-21-9-10-23(3,19)20)18(2)11-12-5-6-13(15)22-12;/h5-6H,4,7-11H2,1-3H3,(H,16,17);1H
• InChIKey: LOADSMDWMWWTJB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.31
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
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-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111517245) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1ccc(Br)s1.I.

What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?

The InChIKey is LOADSMDWMWWTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O3S2.HI/c1-4-16-14(17-7-8-21-9-10-23(3,19)20)18(2)11-12-5-6-13(15)22-12;/h5-6H,4,7-11H2,1-3H3,(H,16,17);1H.

What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 554.31 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).