2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C18H24IN3OS — CID 111807837

IUPAC2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCS(=O)Cc2ccccc2)c1.I
InChIInChI=1S/C18H23N3OS.HI/c1-14-10-15(2)12-17(11-14)21-18(19)20-8-9-23(22)13-16-6-4-3-5-7-16;/h3-7,10-12H,8-9,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyGPMLLYRTGXPHHO-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.60
Rot. Bonds6

About 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111807837) has the molecular formula C18H24IN3OS and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111807837
Molecular FormulaC18H24IN3OS
Molecular Weight457.38 g/mol
Exact Mass457.07
IUPAC Name2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCS(=O)Cc2ccccc2)c1.I
InChIInChI=1S/C18H23N3OS.HI/c1-14-10-15(2)12-17(11-14)21-18(19)20-8-9-23(22)13-16-6-4-3-5-7-16;/h3-7,10-12H,8-9,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyGPMLLYRTGXPHHO-UHFFFAOYSA-N
XLogP3.60
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.60
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

2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843
2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine
CID 111807830
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111807825
2-(2-benzylsulfinylethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111807784
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111029235

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111807837) is 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCS(=O)Cc2ccccc2)c1.I.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is GPMLLYRTGXPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.HI/c1-14-10-15(2)12-17(11-14)21-18(19)20-8-9-23(22)13-16-6-4-3-5-7-16;/h3-7,10-12H,8-9,13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 457.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111807837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).