1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide

C13H22IN3OS — CID 111807841

IUPAC1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C13H21N3OS.HI/c1-2-8-15-13(14)16-9-10-18(17)11-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3,(H3,14,15,16);1H
InChIKeyALHSDQTUGGNQJO-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.87
Rot. Bonds7

About 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide (PubChem CID 111807841) has the molecular formula C13H22IN3OS and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
PubChem CID111807841
Molecular FormulaC13H22IN3OS
Molecular Weight395.31 g/mol
Exact Mass395.05
IUPAC Name1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C13H21N3OS.HI/c1-2-8-15-13(14)16-9-10-18(17)11-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3,(H3,14,15,16);1H
InChIKeyALHSDQTUGGNQJO-UHFFFAOYSA-N
XLogP1.87
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.87
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

1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111807837
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111811525
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119184717
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111764328

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide (CID 111807841) is 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide?
The InChIKey is ALHSDQTUGGNQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.HI/c1-2-8-15-13(14)16-9-10-18(17)11-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide has a molecular weight of 395.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).