[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate

C10H15NS — CID 130279093

IUPAC[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate
SMILESC=C/C=C\C(=C)S/C(C)=N/CC
InChIInChI=1S/C10H15NS/c1-5-7-8-9(3)12-10(4)11-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7-,11-10+
InChIKeyKNIMXGOSNDZPCD-QEFCTBRHSA-N
MW181.30 g/mol
LogP3.41
Rot. Bonds4

About [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate

[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate (PubChem CID 130279093) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate.

Molecular Properties

Compound Name[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate
PubChem CID130279093
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate
SMILESC=C/C=C\C(=C)S/C(C)=N/CC
InChIInChI=1S/C10H15NS/c1-5-7-8-9(3)12-10(4)11-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7-,11-10+
InChIKeyKNIMXGOSNDZPCD-QEFCTBRHSA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate 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 [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate?
The IUPAC name of [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate (CID 130279093) is [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate.
What is the SMILES notation for [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate?
The canonical SMILES for [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate is C=C/C=C\C(=C)S/C(C)=N/CC.
What is the InChIKey of [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate?
The InChIKey is KNIMXGOSNDZPCD-QEFCTBRHSA-N. The full InChI is InChI=1S/C10H15NS/c1-5-7-8-9(3)12-10(4)11-6-2/h5,7-8H,1,3,6H2,2,4H3/b8-7-,11-10+.
What are the key properties of [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate?
[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate has a molecular weight of 181.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidothioate is sourced from PubChem (CID 130279093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).