1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C21H28IN3O2S — CID 111983168

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C21H27N3O2S.HI/c1-3-15-26-20-13-9-8-10-18(20)17-24-21(22-4-2)23-14-16-27(25)19-11-6-5-7-12-19;/h3,5-13H,1,4,14-17H2,2H3,(H2,22,23,24);1H
InChIKeyYQAZBDNUMIKWHS-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.73
Rot. Bonds10

About 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983168) has the molecular formula C21H28IN3O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983168
Molecular FormulaC21H28IN3O2S
Molecular Weight513.45 g/mol
Exact Mass513.09
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C21H27N3O2S.HI/c1-3-15-26-20-13-9-8-10-18(20)17-24-21(22-4-2)23-14-16-27(25)19-11-6-5-7-12-19;/h3,5-13H,1,4,14-17H2,2H3,(H2,22,23,24);1H
InChIKeyYQAZBDNUMIKWHS-UHFFFAOYSA-N
XLogP3.73
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111556753
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111556581
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983168) is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YQAZBDNUMIKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.HI/c1-3-15-26-20-13-9-8-10-18(20)17-24-21(22-4-2)23-14-16-27(25)19-11-6-5-7-12-19;/h3,5-13H,1,4,14-17H2,2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 513.45 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).