[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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Related Compounds

5-cyano-2-ethyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 14490482
6-ethyl-5-(2-hydroxyacetyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 70495107
5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 88708237
5-(2-bromoacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 15098873
6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile
CID 70492361
5-(2-bromo-1-hydroxypropyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 57036268
5-chloro-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 14211659
[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate
CID 88707803
6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 135827459
5-(2-hydroxypropanoyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70495759
6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile
CID 57012690
6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile
CID 70494779

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).