2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C16H20IN3O2S — CID 111809871

IUPAC2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCS(=O)c1ccccc1.I
InChIInChI=1S/C16H19N3O2S.HI/c1-21-15-10-6-5-9-14(15)19-16(17)18-11-12-22(20)13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyCAZDYWKVFXJDBR-UHFFFAOYSA-N
MW445.33 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111809871) has the molecular formula C16H20IN3O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111809871
Molecular FormulaC16H20IN3O2S
Molecular Weight445.33 g/mol
Exact Mass445.03
IUPAC Name2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCS(=O)c1ccccc1.I
InChIInChI=1S/C16H19N3O2S.HI/c1-21-15-10-6-5-9-14(15)19-16(17)18-11-12-22(20)13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyCAZDYWKVFXJDBR-UHFFFAOYSA-N
XLogP2.85
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.85
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'}

Analyze 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859704
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
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
2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111100183
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111809871) is 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCS(=O)c1ccccc1.I.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is CAZDYWKVFXJDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.HI/c1-21-15-10-6-5-9-14(15)19-16(17)18-11-12-22(20)13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 445.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111809871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).