1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide

C18H23ClIN3OS — CID 111785832

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H22ClN3OS.HI/c1-20-18(21-11-10-15-6-5-7-16(19)14-15)22-12-13-24(23)17-8-3-2-4-9-17;/h2-9,14H,10-13H2,1H3,(H2,20,21,22);1H
InChIKeyGXMSGPPMIMNRQI-UHFFFAOYSA-N
MW491.83 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111785832) has the molecular formula C18H23ClIN3OS and a molecular weight of 491.83 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111785832
Molecular FormulaC18H23ClIN3OS
Molecular Weight491.83 g/mol
Exact Mass491.03
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H22ClN3OS.HI/c1-20-18(21-11-10-15-6-5-7-16(19)14-15)22-12-13-24(23)17-8-3-2-4-9-17;/h2-9,14H,10-13H2,1H3,(H2,20,21,22);1H
InChIKeyGXMSGPPMIMNRQI-UHFFFAOYSA-N
XLogP3.47
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 53.47
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

N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111785832) is 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCCS(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is GXMSGPPMIMNRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS.HI/c1-20-18(21-11-10-15-6-5-7-16(19)14-15)22-12-13-24(23)17-8-3-2-4-9-17;/h2-9,14H,10-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.83 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111785832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).