[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate

C12H11N3O2S — CID 88708875

IUPAC[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)C(C)SC#N
InChIInChI=1S/C12H11N3O2S/c1-3-10-9(11(16)7(2)18-6-14)4-8(5-13)12(17)15-10/h4,7H,3H2,1-2H3,(H,15,17)
InChIKeyXCLFTIJGRLGVML-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.59
Rot. Bonds4

About [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate

[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate (PubChem CID 88708875) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate
PubChem CID88708875
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)C(C)SC#N
InChIInChI=1S/C12H11N3O2S/c1-3-10-9(11(16)7(2)18-6-14)4-8(5-13)12(17)15-10/h4,7H,3H2,1-2H3,(H,15,17)
InChIKeyXCLFTIJGRLGVML-UHFFFAOYSA-N
XLogP1.59
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate?
The IUPAC name of [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate (CID 88708875) is [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate.
What is the SMILES notation for [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate?
The canonical SMILES for [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate is CCc1[nH]c(=O)c(C#N)cc1C(=O)C(C)SC#N.
What is the InChIKey of [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate?
The InChIKey is XCLFTIJGRLGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-3-10-9(11(16)7(2)18-6-14)4-8(5-13)12(17)15-10/h4,7H,3H2,1-2H3,(H,15,17).
What are the key properties of [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate?
[1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate has a molecular weight of 261.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-cyano-2-ethyl-6-oxo-1H-pyridin-3-yl)-1-oxopropan-2-yl] thiocyanate is sourced from PubChem (CID 88708875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).