1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C17H23N3O2S — CID 111766631

IUPAC1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C17H23N3O2S/c1-18-17(19-10-9-16-8-5-12-22-16)20-11-13-23(21)14-15-6-3-2-4-7-15/h2-8,12H,9-11,13-14H2,1H3,(H2,18,19,20)
InChIKeyGCLBZHBISKVOJF-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.94
Rot. Bonds8

About 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111766631) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111766631
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C17H23N3O2S/c1-18-17(19-10-9-16-8-5-12-22-16)20-11-13-23(21)14-15-6-3-2-4-7-15/h2-8,12H,9-11,13-14H2,1H3,(H2,18,19,20)
InChIKeyGCLBZHBISKVOJF-UHFFFAOYSA-N
XLogP1.94
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.94
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'}

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Related Compounds

1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766958
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111765174
1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354837
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354304
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353681
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111766631) is 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccco1)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is GCLBZHBISKVOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-18-17(19-10-9-16-8-5-12-22-16)20-11-13-23(21)14-15-6-3-2-4-7-15/h2-8,12H,9-11,13-14H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 333.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111766631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).