1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

C14H19BrIN3O2S — CID 119141595

About 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119141595) has the molecular formula C14H19BrIN3O2S and a molecular weight of 500.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 119141595
• Molecular Formula: C14H19BrIN3O2S
• Molecular Weight: 500.20 g/mol
• Exact Mass: 498.94
• IUPAC Name: 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Br)s1)NCC(O)c1ccc(C)o1.I
• InChI: InChI=1S/C14H18BrN3O2S.HI/c1-9-3-5-12(20-9)11(19)8-18-14(16-2)17-7-10-4-6-13(15)21-10;/h3-6,11,19H,7-8H2,1-2H3,(H2,16,17,18);1H
• InChIKey: OGRQCRPTDYUFCD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.20
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
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-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119141595) is 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Br)s1)NCC(O)c1ccc(C)o1.I.

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

The InChIKey is OGRQCRPTDYUFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S.HI/c1-9-3-5-12(20-9)11(19)8-18-14(16-2)17-7-10-4-6-13(15)21-10;/h3-6,11,19H,7-8H2,1-2H3,(H2,16,17,18);1H.

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

1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119141595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).