1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide

C9H22IN3O2S — CID 111225532

IUPAC1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCS(=O)(=O)CC.I
InChIInChI=1S/C9H21N3O2S.HI/c1-4-6-11-9(10-3)12-7-8-15(13,14)5-2;/h4-8H2,1-3H3,(H2,10,11,12);1H
InChIKeyKNHJAZPSFPJXNY-UHFFFAOYSA-N
MW363.27 g/mol
LogP0.61
Rot. Bonds6

About 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide

1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111225532) has the molecular formula C9H22IN3O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111225532
Molecular FormulaC9H22IN3O2S
Molecular Weight363.27 g/mol
Exact Mass363.05
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCS(=O)(=O)CC.I
InChIInChI=1S/C9H21N3O2S.HI/c1-4-6-11-9(10-3)12-7-8-15(13,14)5-2;/h4-8H2,1-3H3,(H2,10,11,12);1H
InChIKeyKNHJAZPSFPJXNY-UHFFFAOYSA-N
XLogP0.61
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 50.61
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

1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763366
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416549
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198598
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide (CID 111225532) is 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCS(=O)(=O)CC.I.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is KNHJAZPSFPJXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2S.HI/c1-4-6-11-9(10-3)12-7-8-15(13,14)5-2;/h4-8H2,1-3H3,(H2,10,11,12);1H.
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide?
1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 363.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111225532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).