2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine

C18H29N3OS — CID 111758780

IUPAC2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H29N3OS/c1-2-19-18(21-17-11-7-4-8-12-17)20-13-14-23(22)15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H2,19,20,21)
InChIKeyCOBONXNTSMCQIU-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.82
Rot. Bonds7

About 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine

2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine (PubChem CID 111758780) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
PubChem CID111758780
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H29N3OS/c1-2-19-18(21-17-11-7-4-8-12-17)20-13-14-23(22)15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H2,19,20,21)
InChIKeyCOBONXNTSMCQIU-UHFFFAOYSA-N
XLogP2.82
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.82
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

2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111764328
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
1-cyclopentyl-3-ethyl-2-[2-(N-methylanilino)ethyl]guanidine
CID 110992389
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111764837
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
N-[2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110958203
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111769002
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
N-benzyl-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110957199

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine (CID 111758780) is 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine is CCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCCCC1.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine?
The InChIKey is COBONXNTSMCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-2-19-18(21-17-11-7-4-8-12-17)20-13-14-23(22)15-16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H2,19,20,21).
What are the key properties of 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine?
2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine has a molecular weight of 335.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine is sourced from PubChem (CID 111758780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).