2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C13H22BrIN4S — CID 111066995

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(Br)s1.I
InChIInChI=1S/C13H21BrN4S.HI/c1-2-18-7-3-4-10(18)8-16-13(15)17-9-11-5-6-12(14)19-11;/h5-6,10H,2-4,7-9H2,1H3,(H3,15,16,17);1H
InChIKeyRYYLWSDVSVLEND-UHFFFAOYSA-N
MW473.22 g/mol
LogP3.02
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111066995) has the molecular formula C13H22BrIN4S and a molecular weight of 473.22 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111066995
Molecular FormulaC13H22BrIN4S
Molecular Weight473.22 g/mol
Exact Mass471.98
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(Br)s1.I
InChIInChI=1S/C13H21BrN4S.HI/c1-2-18-7-3-4-10(18)8-16-13(15)17-9-11-5-6-12(14)19-11;/h5-6,10H,2-4,7-9H2,1H3,(H3,15,16,17);1H
InChIKeyRYYLWSDVSVLEND-UHFFFAOYSA-N
XLogP3.02
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.22
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111039521
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111601362
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111066995) is 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(Br)s1.I.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RYYLWSDVSVLEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4S.HI/c1-2-18-7-3-4-10(18)8-16-13(15)17-9-11-5-6-12(14)19-11;/h5-6,10H,2-4,7-9H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.22 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).