2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine

C20H31N3OS — CID 111762955

IUPAC2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C20H31N3OS/c1-2-21-20(22-14-13-18-9-5-3-6-10-18)23-15-16-25(24)17-19-11-7-4-8-12-19/h4,7-9,11-12H,2-3,5-6,10,13-17H2,1H3,(H2,21,22,23)
InChIKeyBDWJYWJLPPDMFH-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.38
Rot. Bonds9

About 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine

2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine (PubChem CID 111762955) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
PubChem CID111762955
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C20H31N3OS/c1-2-21-20(22-14-13-18-9-5-3-6-10-18)23-15-16-25(24)17-19-11-7-4-8-12-19/h4,7-9,11-12H,2-3,5-6,10,13-17H2,1H3,(H2,21,22,23)
InChIKeyBDWJYWJLPPDMFH-UHFFFAOYSA-N
XLogP3.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111208497
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111209049
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
CID 111758780
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111764837
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111769002
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine (CID 111762955) is 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CCS(=O)Cc1ccccc1)NCCC1=CCCCC1.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
The InChIKey is BDWJYWJLPPDMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-2-21-20(22-14-13-18-9-5-3-6-10-18)23-15-16-25(24)17-19-11-7-4-8-12-19/h4,7-9,11-12H,2-3,5-6,10,13-17H2,1H3,(H2,21,22,23).
What are the key properties of 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine?
2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine has a molecular weight of 361.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111762955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).