2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

C11H19BrIN3S — CID 111227050

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1cc(Br)cs1)NCC.I
InChIInChI=1S/C11H18BrN3S.HI/c1-3-5-14-11(13-4-2)15-7-10-6-9(12)8-16-10;/h6,8H,3-5,7H2,1-2H3,(H2,13,14,15);1H
InChIKeyMIMCFDFGRMZMTB-UHFFFAOYSA-N
MW432.17 g/mol
LogP3.59
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (PubChem CID 111227050) has the molecular formula C11H19BrIN3S and a molecular weight of 432.17 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
PubChem CID111227050
Molecular FormulaC11H19BrIN3S
Molecular Weight432.17 g/mol
Exact Mass430.95
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1cc(Br)cs1)NCC.I
InChIInChI=1S/C11H18BrN3S.HI/c1-3-5-14-11(13-4-2)15-7-10-6-9(12)8-16-10;/h6,8H,3-5,7H2,1-2H3,(H2,13,14,15);1H
InChIKeyMIMCFDFGRMZMTB-UHFFFAOYSA-N
XLogP3.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
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
tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
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
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111201785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (CID 111227050) is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1cc(Br)cs1)NCC.I.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The InChIKey is MIMCFDFGRMZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3S.HI/c1-3-5-14-11(13-4-2)15-7-10-6-9(12)8-16-10;/h6,8H,3-5,7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide has a molecular weight of 432.17 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).