1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C18H28IN3O3S — CID 111766770

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(N/C(=N\CCc2ccco2)NC2CC3CCC2C3)C1
InChIInChI=1S/C18H27N3O3S.HI/c22-25(23)9-6-15(12-25)20-18(19-7-5-16-2-1-8-24-16)21-17-11-13-3-4-14(17)10-13;/h1-2,8,13-15,17H,3-7,9-12H2,(H2,19,20,21);1H
InChIKeyOMYOFDWCOHPMBX-UHFFFAOYSA-N
MW493.41 g/mol
LogP2.35
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111766770) has the molecular formula C18H28IN3O3S and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111766770
Molecular FormulaC18H28IN3O3S
Molecular Weight493.41 g/mol
Exact Mass493.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(N/C(=N\CCc2ccco2)NC2CC3CCC2C3)C1
InChIInChI=1S/C18H27N3O3S.HI/c22-25(23)9-6-15(12-25)20-18(19-7-5-16-2-1-8-24-16)21-17-11-13-3-4-14(17)10-13;/h1-2,8,13-15,17H,3-7,9-12H2,(H2,19,20,21);1H
InChIKeyOMYOFDWCOHPMBX-UHFFFAOYSA-N
XLogP2.35
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.35
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

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060353
1-(2-bicyclo[2.2.1]heptanyl)-3-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 110059964
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 111766749
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
CID 110060520
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055565
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842356
1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 110054177
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111766770) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is I.O=S1(=O)CCC(N/C(=N\CCc2ccco2)NC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OMYOFDWCOHPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.HI/c22-25(23)9-6-15(12-25)20-18(19-7-5-16-2-1-8-24-16)21-17-11-13-3-4-14(17)10-13;/h1-2,8,13-15,17H,3-7,9-12H2,(H2,19,20,21);1H.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).