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

C14H24BrIN4S — CID 111039521

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCc1ccc(Br)s1.I
InChIInChI=1S/C14H23BrN4S.HI/c1-2-19-9-3-4-11(19)10-18-14(16)17-8-7-12-5-6-13(15)20-12;/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18);1H
InChIKeyKHTDRFXRTOLJQL-UHFFFAOYSA-N
MW487.25 g/mol
LogP3.06
Rot. Bonds6

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

1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111039521) has the molecular formula C14H24BrIN4S and a molecular weight of 487.25 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111039521
Molecular FormulaC14H24BrIN4S
Molecular Weight487.25 g/mol
Exact Mass485.99
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCc1ccc(Br)s1.I
InChIInChI=1S/C14H23BrN4S.HI/c1-2-19-9-3-4-11(19)10-18-14(16)17-8-7-12-5-6-13(15)20-12;/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18);1H
InChIKeyKHTDRFXRTOLJQL-UHFFFAOYSA-N
XLogP3.06
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.25
LogP ≤ 53.06
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'}

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817265
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111077839
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111100341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111039521) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCc1ccc(Br)s1.I.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KHTDRFXRTOLJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4S.HI/c1-2-19-9-3-4-11(19)10-18-14(16)17-8-7-12-5-6-13(15)20-12;/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.25 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111039521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).