N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C15H24IN3OS — CID 119135676

IUPACN-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)N1CCCC1.I
InChIInChI=1S/C15H23N3OS.HI/c1-16-15(18-10-5-6-11-18)17-9-12-20(19)13-14-7-3-2-4-8-14;/h2-4,7-8H,5-6,9-13H2,1H3,(H,16,17);1H
InChIKeyZDNHOGXNPYHKIG-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.22
Rot. Bonds5

About N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119135676) has the molecular formula C15H24IN3OS and a molecular weight of 421.35 g/mol. Its IUPAC name is N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119135676
Molecular FormulaC15H24IN3OS
Molecular Weight421.35 g/mol
Exact Mass421.07
IUPAC NameN-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)Cc1ccccc1)N1CCCC1.I
InChIInChI=1S/C15H23N3OS.HI/c1-16-15(18-10-5-6-11-18)17-9-12-20(19)13-14-7-3-2-4-8-14;/h2-4,7-8H,5-6,9-13H2,1H3,(H,16,17);1H
InChIKeyZDNHOGXNPYHKIG-UHFFFAOYSA-N
XLogP2.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
CID 119159669
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765598
1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122002690
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
N'-methyl-N-(5-phenylpentyl)pyrrolidine-1-carboximidamide
CID 110935446
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111765174
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119135676) is N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCS(=O)Cc1ccccc1)N1CCCC1.I.
What is the InChIKey of N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZDNHOGXNPYHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.HI/c1-16-15(18-10-5-6-11-18)17-9-12-20(19)13-14-7-3-2-4-8-14;/h2-4,7-8H,5-6,9-13H2,1H3,(H,16,17);1H.
What are the key properties of N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 421.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119135676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).