1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C11H18IN3O3S — CID 111063389

IUPAC1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCS(C)(=O)=O.I
InChIInChI=1S/C11H17N3O3S.HI/c1-17-10-6-4-3-5-9(10)14-11(12)13-7-8-18(2,15)16;/h3-6H,7-8H2,1-2H3,(H3,12,13,14);1H
InChIKeyDCUKECPJFVXTQM-UHFFFAOYSA-N
MW399.25 g/mol
LogP1.08
Rot. Bonds5

About 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111063389) has the molecular formula C11H18IN3O3S and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111063389
Molecular FormulaC11H18IN3O3S
Molecular Weight399.25 g/mol
Exact Mass399.01
IUPAC Name1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCS(C)(=O)=O.I
InChIInChI=1S/C11H17N3O3S.HI/c1-17-10-6-4-3-5-9(10)14-11(12)13-7-8-18(2,15)16;/h3-6H,7-8H2,1-2H3,(H3,12,13,14);1H
InChIKeyDCUKECPJFVXTQM-UHFFFAOYSA-N
XLogP1.08
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111100183
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111043823
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111063389) is 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCS(C)(=O)=O.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is DCUKECPJFVXTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S.HI/c1-17-10-6-4-3-5-9(10)14-11(12)13-7-8-18(2,15)16;/h3-6H,7-8H2,1-2H3,(H3,12,13,14);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 399.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111063389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).