1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C20H30IN3O2S2 — CID 110057075

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I
InChIInChI=1S/C20H29N3O2S2.HI/c1-2-27(24)19-9-3-6-16(14-19)23-20(22-15-18-8-5-13-26-18)21-11-10-17-7-4-12-25-17;/h4-5,7-8,12-13,16,19H,2-3,6,9-11,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyWSXFPXAEZCAVNE-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.32
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110057075) has the molecular formula C20H30IN3O2S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID110057075
Molecular FormulaC20H30IN3O2S2
Molecular Weight535.52 g/mol
Exact Mass535.08
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I
InChIInChI=1S/C20H29N3O2S2.HI/c1-2-27(24)19-9-3-6-16(14-19)23-20(22-15-18-8-5-13-26-18)21-11-10-17-7-4-12-25-17;/h4-5,7-8,12-13,16,19H,2-3,6,9-11,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyWSXFPXAEZCAVNE-UHFFFAOYSA-N
XLogP4.32
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110057051
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110056178
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-[2-(furan-2-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)cyclohexyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060808
1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110058906
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440936

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110057075) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WSXFPXAEZCAVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2.HI/c1-2-27(24)19-9-3-6-16(14-19)23-20(22-15-18-8-5-13-26-18)21-11-10-17-7-4-12-25-17;/h4-5,7-8,12-13,16,19H,2-3,6,9-11,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 4.32, 8 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-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110057075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).