ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate

C24H36N3O3S+ — CID 143079093

IUPACethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
SMILESC/C=C/S/C(=N\CC1COc2ccccc2O1)NCC.C=CCC=C(C=C)[NH+]=O.CC
InChIInChI=1S/C15H20N2O2S.C7H9NO.C2H6/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12;1-3-5-6-7(4-2)8-9;1-2/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17);3-4,6H,1-2,5H2;1-2H3/p+1/b9-3+;;
InChIKeyYSIJNVGCKVOKJO-GYKBVTDZSA-O
MW446.64 g/mol
LogP4.56
Rot. Bonds8

About ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate

ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate (PubChem CID 143079093) has the molecular formula C24H36N3O3S+ and a molecular weight of 446.64 g/mol. Its IUPAC name is ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate.

Molecular Properties

Compound Nameethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
PubChem CID143079093
Molecular FormulaC24H36N3O3S+
Molecular Weight446.64 g/mol
Exact Mass446.25
IUPAC Nameethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
SMILESC/C=C/S/C(=N\CC1COc2ccccc2O1)NCC.C=CCC=C(C=C)[NH+]=O.CC
InChIInChI=1S/C15H20N2O2S.C7H9NO.C2H6/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12;1-3-5-6-7(4-2)8-9;1-2/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17);3-4,6H,1-2,5H2;1-2H3/p+1/b9-3+;;
InChIKeyYSIJNVGCKVOKJO-GYKBVTDZSA-O
XLogP4.56
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate with MolForge

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Related Compounds

[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
CID 143079094
4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110963367
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270835
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111270714
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147013
2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010002
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958134
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000

Frequently Asked Questions

What is the IUPAC name of ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The IUPAC name of ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate (CID 143079093) is ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate.
What is the SMILES notation for ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The canonical SMILES for ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate is C/C=C/S/C(=N\CC1COc2ccccc2O1)NCC.C=CCC=C(C=C)[NH+]=O.CC.
What is the InChIKey of ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The InChIKey is YSIJNVGCKVOKJO-GYKBVTDZSA-O. The full InChI is InChI=1S/C15H20N2O2S.C7H9NO.C2H6/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12;1-3-5-6-7(4-2)8-9;1-2/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17);3-4,6H,1-2,5H2;1-2H3/p+1/b9-3+;;.
What are the key properties of ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate has a molecular weight of 446.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hepta-1,3,6-trien-3-yl(oxo)azanium;[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate is sourced from PubChem (CID 143079093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).