2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

C18H22Cl2IN3OS — CID 111807825

IUPAC2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCS(=O)Cc1ccccc1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H21Cl2N3OS.HI/c1-13(16-8-7-15(19)11-17(16)20)23-18(21)22-9-10-25(24)12-14-5-3-2-4-6-14;/h2-8,11,13H,9-10,12H2,1H3,(H3,21,22,23);1H
InChIKeyZCCQNOBGDYIXLE-UHFFFAOYSA-N
MW526.27 g/mol
LogP4.53
Rot. Bonds7

About 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111807825) has the molecular formula C18H22Cl2IN3OS and a molecular weight of 526.27 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111807825
Molecular FormulaC18H22Cl2IN3OS
Molecular Weight526.27 g/mol
Exact Mass524.99
IUPAC Name2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCS(=O)Cc1ccccc1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C18H21Cl2N3OS.HI/c1-13(16-8-7-15(19)11-17(16)20)23-18(21)22-9-10-25(24)12-14-5-3-2-4-6-14;/h2-8,11,13H,9-10,12H2,1H3,(H3,21,22,23);1H
InChIKeyZCCQNOBGDYIXLE-UHFFFAOYSA-N
XLogP4.53
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.27
LogP ≤ 54.53
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
2-[2-(benzylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111062441
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
CID 120727976
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 111911528
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (CID 111807825) is 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/CCS(=O)Cc1ccccc1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZCCQNOBGDYIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3OS.HI/c1-13(16-8-7-15(19)11-17(16)20)23-18(21)22-9-10-25(24)12-14-5-3-2-4-6-14;/h2-8,11,13H,9-10,12H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 526.27 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).