[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate

C8H13NS — CID 137419475

IUPAC[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate
SMILESC=C/C=C(\C)S/C(C)=N/C
InChIInChI=1S/C8H13NS/c1-5-6-7(2)10-8(3)9-4/h5-6H,1H2,2-4H3/b7-6+,9-8+
InChIKeyUAJPHQWNMLDIIS-BLHCBFLLSA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds2

About [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate

[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate (PubChem CID 137419475) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate
PubChem CID137419475
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate
SMILESC=C/C=C(\C)S/C(C)=N/C
InChIInChI=1S/C8H13NS/c1-5-6-7(2)10-8(3)9-4/h5-6H,1H2,2-4H3/b7-6+,9-8+
InChIKeyUAJPHQWNMLDIIS-BLHCBFLLSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate?
The IUPAC name of [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate (CID 137419475) is [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate.
What is the SMILES notation for [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate?
The canonical SMILES for [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate is C=C/C=C(\C)S/C(C)=N/C.
What is the InChIKey of [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate?
The InChIKey is UAJPHQWNMLDIIS-BLHCBFLLSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-6-7(2)10-8(3)9-4/h5-6H,1H2,2-4H3/b7-6+,9-8+.
What are the key properties of [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate?
[(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-penta-2,4-dien-2-yl] N-methylethanimidothioate is sourced from PubChem (CID 137419475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).