1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine

C19H24ClN3OS — CID 111762563

IUPAC1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C19H24ClN3OS/c1-21-19(22-12-11-16-7-9-18(20)10-8-16)23-13-14-25(24)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,21,22,23)
InChIKeyTVJOBAVYZLIVMX-UHFFFAOYSA-N
MW377.94 g/mol
LogP3.00
Rot. Bonds8

About 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine

1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine (PubChem CID 111762563) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
PubChem CID111762563
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C19H24ClN3OS/c1-21-19(22-12-11-16-7-9-18(20)10-8-16)23-13-14-25(24)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,21,22,23)
InChIKeyTVJOBAVYZLIVMX-UHFFFAOYSA-N
XLogP3.00
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 53.00
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'}

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Related Compounds

1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
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)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785832
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine (CID 111762563) is 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(Cl)cc1)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The InChIKey is TVJOBAVYZLIVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c1-21-19(22-12-11-16-7-9-18(20)10-8-16)23-13-14-25(24)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine has a molecular weight of 377.94 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111762563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).