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

C20H34IN3O2S — CID 110057085

IUPAC1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/CCc2ccco2)NC2CCCC2)C1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-2-26(24)19-11-5-9-17(15-19)23-20(22-16-7-3-4-8-16)21-13-12-18-10-6-14-25-18;/h6,10,14,16-17,19H,2-5,7-9,11-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyJLRRRORKUGEMMP-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.00
Rot. Bonds7

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

1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110057085) has the molecular formula C20H34IN3O2S and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110057085
Molecular FormulaC20H34IN3O2S
Molecular Weight507.48 g/mol
Exact Mass507.14
IUPAC Name1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/CCc2ccco2)NC2CCCC2)C1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-2-26(24)19-11-5-9-17(15-19)23-20(22-16-7-3-4-8-16)21-13-12-18-10-6-14-25-18;/h6,10,14,16-17,19H,2-5,7-9,11-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyJLRRRORKUGEMMP-UHFFFAOYSA-N
XLogP4.00
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
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-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054165
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 110054555
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110057085) is 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/CCc2ccco2)NC2CCCC2)C1.I.
What is the InChIKey of 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JLRRRORKUGEMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.HI/c1-2-26(24)19-11-5-9-17(15-19)23-20(22-16-7-3-4-8-16)21-13-12-18-10-6-14-25-18;/h6,10,14,16-17,19H,2-5,7-9,11-13,15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 507.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110057085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).