ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C16H25NO5S — CID 71405189

IUPACethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCC(N)=S.c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H20O5.C2H5NS/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14;1-2(3)4/h1-4H,5-12H2;1H3,(H2,3,4)
InChIKeyHAFLVUHUXBDWQH-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.80
Rot. Bonds

About ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (PubChem CID 71405189) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.

Molecular Properties

Compound Nameethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
PubChem CID71405189
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Nameethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCC(N)=S.c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H20O5.C2H5NS/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14;1-2(3)4/h1-4H,5-12H2;1H3,(H2,3,4)
InChIKeyHAFLVUHUXBDWQH-UHFFFAOYSA-N
XLogP1.80
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The IUPAC name of ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (CID 71405189) is ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.
What is the SMILES notation for ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The canonical SMILES for ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is CC(N)=S.c1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The InChIKey is HAFLVUHUXBDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5.C2H5NS/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14;1-2(3)4/h1-4H,5-12H2;1H3,(H2,3,4).
What are the key properties of ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene has a molecular weight of 343.44 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is sourced from PubChem (CID 71405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).