[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate

C13H16N2S — CID 142225913

IUPAC[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate
SMILESC=C(C)/C=C/S/C(Cc1cccnc1)=N\C
InChIInChI=1S/C13H16N2S/c1-11(2)6-8-16-13(14-3)9-12-5-4-7-15-10-12/h4-8,10H,1,9H2,2-3H3/b8-6+,14-13-
InChIKeyJFWCEOTVBKIUOM-HKSKQPPNSA-N
MW232.35 g/mol
LogP3.48
Rot. Bonds4

About [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate

[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate (PubChem CID 142225913) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate.

Molecular Properties

Compound Name[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate
PubChem CID142225913
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate
SMILESC=C(C)/C=C/S/C(Cc1cccnc1)=N\C
InChIInChI=1S/C13H16N2S/c1-11(2)6-8-16-13(14-3)9-12-5-4-7-15-10-12/h4-8,10H,1,9H2,2-3H3/b8-6+,14-13-
InChIKeyJFWCEOTVBKIUOM-HKSKQPPNSA-N
XLogP3.48
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate?
The IUPAC name of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate (CID 142225913) is [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate.
What is the SMILES notation for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate?
The canonical SMILES for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate is C=C(C)/C=C/S/C(Cc1cccnc1)=N\C.
What is the InChIKey of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate?
The InChIKey is JFWCEOTVBKIUOM-HKSKQPPNSA-N. The full InChI is InChI=1S/C13H16N2S/c1-11(2)6-8-16-13(14-3)9-12-5-4-7-15-10-12/h4-8,10H,1,9H2,2-3H3/b8-6+,14-13-.
What are the key properties of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate?
[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate has a molecular weight of 232.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-pyridin-3-ylethanimidothioate is sourced from PubChem (CID 142225913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).