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

C13H21BrIN3S — CID 111863262

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC1CC1C.I
InChIInChI=1S/C13H20BrN3S.HI/c1-3-15-13(17-11-8-9(11)2)16-7-6-10-4-5-12(14)18-10;/h4-5,9,11H,3,6-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyTZGHBGFEKFNZCY-UHFFFAOYSA-N
MW458.21 g/mol
LogP3.63
Rot. Bonds5

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

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111863262) has the molecular formula C13H21BrIN3S and a molecular weight of 458.21 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111863262
Molecular FormulaC13H21BrIN3S
Molecular Weight458.21 g/mol
Exact Mass456.97
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC1CC1C.I
InChIInChI=1S/C13H20BrN3S.HI/c1-3-15-13(17-11-8-9(11)2)16-7-6-10-4-5-12(14)18-10;/h4-5,9,11H,3,6-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyTZGHBGFEKFNZCY-UHFFFAOYSA-N
XLogP3.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.21
LogP ≤ 53.63
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-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopentyl-3-ethylguanidine
CID 110990239
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017408
N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111863265
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111961390
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
1-ethyl-3-(2-methylcyclopropyl)-2-(2-pyridin-3-ylethyl)guanidine
CID 111961791
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111961314
1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111962285
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111962387
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111863262) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(Br)s1)NC1CC1C.I.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is TZGHBGFEKFNZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S.HI/c1-3-15-13(17-11-8-9(11)2)16-7-6-10-4-5-12(14)18-10;/h4-5,9,11H,3,6-8H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 458.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111863262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).