1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide

C21H29IN4O3S — CID 110058557

IUPAC1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCSCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I
InChIInChI=1S/C21H28N4O3S.HI/c1-29-12-9-24-21(22-7-6-16-3-2-11-28-16)23-8-10-25-19(26)17-14-4-5-15(13-14)18(17)20(25)27;/h2-5,11,14-15,17-18H,6-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyAOMMIBDAMJZOOC-UHFFFAOYSA-N
MW544.46 g/mol
LogP2.15
Rot. Bonds9

About 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 110058557) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID110058557
Molecular FormulaC21H29IN4O3S
Molecular Weight544.46 g/mol
Exact Mass544.10
IUPAC Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCSCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I
InChIInChI=1S/C21H28N4O3S.HI/c1-29-12-9-24-21(22-7-6-16-3-2-11-28-16)23-8-10-25-19(26)17-14-4-5-15(13-14)18(17)20(25)27;/h2-5,11,14-15,17-18H,6-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyAOMMIBDAMJZOOC-UHFFFAOYSA-N
XLogP2.15
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110058549
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
CID 110052002
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
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-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110059224
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146828
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111538635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 110058557) is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide is CSCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I.
What is the InChIKey of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is AOMMIBDAMJZOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-29-12-9-24-21(22-7-6-16-3-2-11-28-16)23-8-10-25-19(26)17-14-4-5-15(13-14)18(17)20(25)27;/h2-5,11,14-15,17-18H,6-10,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).