1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C20H33N3O3S2 — CID 109441351

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H33N3O3S2/c1-4-21-20(23-17-7-6-8-18(15-17)27(24)5-2)22-14-13-16-9-11-19(12-10-16)28(3,25)26/h9-12,17-18H,4-8,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyGRNKTSOSYIDPJY-UHFFFAOYSA-N
MW427.64 g/mol
LogP2.27
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 109441351) has the molecular formula C20H33N3O3S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID109441351
Molecular FormulaC20H33N3O3S2
Molecular Weight427.64 g/mol
Exact Mass427.20
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H33N3O3S2/c1-4-21-20(23-17-7-6-8-18(15-17)27(24)5-2)22-14-13-16-9-11-19(12-10-16)28(3,25)26/h9-12,17-18H,4-8,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyGRNKTSOSYIDPJY-UHFFFAOYSA-N
XLogP2.27
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
CID 109437145
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441402
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 109441351) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is GRNKTSOSYIDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S2/c1-4-21-20(23-17-7-6-8-18(15-17)27(24)5-2)22-14-13-16-9-11-19(12-10-16)28(3,25)26/h9-12,17-18H,4-8,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 427.64 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 109441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).