2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

C17H22IN3O2S — CID 111807843

IUPAC2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)Cc2ccccc2)cc1.I
InChIInChI=1S/C17H21N3O2S.HI/c1-22-16-9-7-15(8-10-16)20-17(18)19-11-12-23(21)13-14-5-3-2-4-6-14;/h2-10H,11-13H2,1H3,(H3,18,19,20);1H
InChIKeyQBHQLEVXJZNXGW-UHFFFAOYSA-N
MW459.35 g/mol
LogP2.99
Rot. Bonds7

About 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111807843) has the molecular formula C17H22IN3O2S and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111807843
Molecular FormulaC17H22IN3O2S
Molecular Weight459.35 g/mol
Exact Mass459.05
IUPAC Name2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)Cc2ccccc2)cc1.I
InChIInChI=1S/C17H21N3O2S.HI/c1-22-16-9-7-15(8-10-16)20-17(18)19-11-12-23(21)13-14-5-3-2-4-6-14;/h2-10H,11-13H2,1H3,(H3,18,19,20);1H
InChIKeyQBHQLEVXJZNXGW-UHFFFAOYSA-N
XLogP2.99
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 52.99
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-benzylsulfinylethyl)-1-(4-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

2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
2-(2-benzylsulfinylethyl)-1-(2,5-dimethoxyphenyl)guanidine
CID 111807830
2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111807837
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111769002
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111807843) is 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCS(=O)Cc2ccccc2)cc1.I.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QBHQLEVXJZNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.HI/c1-22-16-9-7-15(8-10-16)20-17(18)19-11-12-23(21)13-14-5-3-2-4-6-14;/h2-10H,11-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111807843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).