1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine

C18H31N3O2S2 — CID 110057046

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/CCSC)NCCc2ccco2)C1
InChIInChI=1S/C18H31N3O2S2/c1-3-25(22)17-8-4-6-15(14-17)21-18(20-11-13-24-2)19-10-9-16-7-5-12-23-16/h5,7,12,15,17H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyVXMGOXPCJKMJNJ-UHFFFAOYSA-N
MW385.60 g/mol
LogP2.80
Rot. Bonds9

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine (PubChem CID 110057046) has the molecular formula C18H31N3O2S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
PubChem CID110057046
Molecular FormulaC18H31N3O2S2
Molecular Weight385.60 g/mol
Exact Mass385.19
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/CCSC)NCCc2ccco2)C1
InChIInChI=1S/C18H31N3O2S2/c1-3-25(22)17-8-4-6-15(14-17)21-18(20-11-13-24-2)19-10-9-16-7-5-12-23-16/h5,7,12,15,17H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyVXMGOXPCJKMJNJ-UHFFFAOYSA-N
XLogP2.80
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110057075
2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110057051
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-[2-(furan-2-yl)ethyl]-2-propyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054153
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110056178
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 110056586
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110059224
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440958
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine (CID 110057046) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine is CCS(=O)C1CCCC(N/C(=N/CCSC)NCCc2ccco2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is VXMGOXPCJKMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S2/c1-3-25(22)17-8-4-6-15(14-17)21-18(20-11-13-24-2)19-10-9-16-7-5-12-23-16/h5,7,12,15,17H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 385.60 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110057046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).