2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

C17H28FIN4S — CID 111027883

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4S.HI/c1-2-22-11-3-5-15(22)13-21-17(19)20-10-4-12-23-16-8-6-14(18)7-9-16;/h6-9,15H,2-5,10-13H2,1H3,(H3,19,20,21);1H
InChIKeyQJTMHIWDYWFIFE-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.31
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (PubChem CID 111027883) has the molecular formula C17H28FIN4S and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
PubChem CID111027883
Molecular FormulaC17H28FIN4S
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4S.HI/c1-2-22-11-3-5-15(22)13-21-17(19)20-10-4-12-23-16-8-6-14(18)7-9-16;/h6-9,15H,2-5,10-13H2,1H3,(H3,19,20,21);1H
InChIKeyQJTMHIWDYWFIFE-UHFFFAOYSA-N
XLogP3.31
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.31
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-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097117
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (CID 111027883) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The InChIKey is QJTMHIWDYWFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4S.HI/c1-2-22-11-3-5-15(22)13-21-17(19)20-10-4-12-23-16-8-6-14(18)7-9-16;/h6-9,15H,2-5,10-13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111027883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).