[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate

C15H20N2O2S — CID 143079094

IUPAC[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
SMILESC/C=C/S/C(=N\CC1COc2ccccc2O1)NCC
InChIInChI=1S/C15H20N2O2S/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17)/b9-3+
InChIKeyRZCSYGWEWQISPP-YCRREMRBSA-N
MW292.40 g/mol
LogP3.06
Rot. Bonds4

About [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate

[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate (PubChem CID 143079094) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
PubChem CID143079094
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
SMILESC/C=C/S/C(=N\CC1COc2ccccc2O1)NCC
InChIInChI=1S/C15H20N2O2S/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17)/b9-3+
InChIKeyRZCSYGWEWQISPP-YCRREMRBSA-N
XLogP3.06
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
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
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111270411
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-(1-propylpiperidin-4-yl)guanidine
CID 111018803
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The IUPAC name of [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate (CID 143079094) is [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate.
What is the SMILES notation for [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The canonical SMILES for [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate is C/C=C/S/C(=N\CC1COc2ccccc2O1)NCC.
What is the InChIKey of [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
The InChIKey is RZCSYGWEWQISPP-YCRREMRBSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-9-20-15(16-4-2)17-10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-9,12H,4,10-11H2,1-2H3,(H,16,17)/b9-3+.
What are the key properties of [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate?
[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate has a molecular weight of 292.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate is sourced from PubChem (CID 143079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).