2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C13H23BrIN3OS — CID 111223558

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCCOCC.I
InChIInChI=1S/C13H22BrN3OS.HI/c1-3-15-13(16-6-5-7-18-4-2)17-9-12-8-11(14)10-19-12;/h8,10H,3-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyFQZKIXPVKMMWLS-UHFFFAOYSA-N
MW476.22 g/mol
LogP3.61
Rot. Bonds8

About 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111223558) has the molecular formula C13H23BrIN3OS and a molecular weight of 476.22 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111223558
Molecular FormulaC13H23BrIN3OS
Molecular Weight476.22 g/mol
Exact Mass474.98
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCCOCC.I
InChIInChI=1S/C13H22BrN3OS.HI/c1-3-15-13(16-6-5-7-18-4-2)17-9-12-8-11(14)10-19-12;/h8,10H,3-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyFQZKIXPVKMMWLS-UHFFFAOYSA-N
XLogP3.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895651
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111227050
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399360
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646780
tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
N-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926993
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002486
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111223558) is 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)NCCCOCC.I.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is FQZKIXPVKMMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3OS.HI/c1-3-15-13(16-6-5-7-18-4-2)17-9-12-8-11(14)10-19-12;/h8,10H,3-7,9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 476.22 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111223558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).