N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C16H26IN3OS — CID 119160775

IUPACN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC#CCSCC/N=C(\NCC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H25N3OS.HI/c1-3-8-21-9-7-18-16(17-4-2)19-10-12-13(11-19)15-6-5-14(12)20-15;/h1,12-15H,4-11H2,2H3,(H,17,18);1H
InChIKeyFLLYYHMGLNKNQU-UHFFFAOYSA-N
MW435.38 g/mol
LogP2.05
Rot. Bonds5

About N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119160775) has the molecular formula C16H26IN3OS and a molecular weight of 435.38 g/mol. Its IUPAC name is N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119160775
Molecular FormulaC16H26IN3OS
Molecular Weight435.38 g/mol
Exact Mass435.08
IUPAC NameN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC#CCSCC/N=C(\NCC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H25N3OS.HI/c1-3-8-21-9-7-18-16(17-4-2)19-10-12-13(11-19)15-6-5-14(12)20-15;/h1,12-15H,4-11H2,2H3,(H,17,18);1H
InChIKeyFLLYYHMGLNKNQU-UHFFFAOYSA-N
XLogP2.05
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 119145039
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160819
N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144545
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119158725
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144333
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145273
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144133
N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144719
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N-ethyl-N'-[2-(pyridin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145145

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119160775) is N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C#CCSCC/N=C(\NCC)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is FLLYYHMGLNKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.HI/c1-3-8-21-9-7-18-16(17-4-2)19-10-12-13(11-19)15-6-5-14(12)20-15;/h1,12-15H,4-11H2,2H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 435.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119160775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).