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

C18H22ClN3OS — CID 111760719

IUPAC1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3OS/c1-20-18(22-13-15-7-9-17(19)10-8-15)21-11-12-24(23)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)
InChIKeyDYKRSVIQNWRSOQ-UHFFFAOYSA-N
MW363.91 g/mol
LogP2.95
Rot. Bonds7

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

1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111760719) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111760719
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3OS/c1-20-18(22-13-15-7-9-17(19)10-8-15)21-11-12-24(23)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)
InChIKeyDYKRSVIQNWRSOQ-UHFFFAOYSA-N
XLogP2.95
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 52.95
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-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
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-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982921
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
CID 56787573
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine (CID 111760719) is 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCS(=O)Cc1ccccc1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is DYKRSVIQNWRSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-20-18(22-13-15-7-9-17(19)10-8-15)21-11-12-24(23)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 363.91 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111760719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).