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

C12H11N3O2S — CID 88707803

IUPAC[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate
SMILESCCCc1[nH]c(=O)c(C#N)cc1C(=O)CSC#N
InChIInChI=1S/C12H11N3O2S/c1-2-3-10-9(11(16)6-18-7-14)4-8(5-13)12(17)15-10/h4H,2-3,6H2,1H3,(H,15,17)
InChIKeyOPSINDDMNPKMLL-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.60
Rot. Bonds5

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

[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate (PubChem CID 88707803) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate
PubChem CID88707803
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate
SMILESCCCc1[nH]c(=O)c(C#N)cc1C(=O)CSC#N
InChIInChI=1S/C12H11N3O2S/c1-2-3-10-9(11(16)6-18-7-14)4-8(5-13)12(17)15-10/h4H,2-3,6H2,1H3,(H,15,17)
InChIKeyOPSINDDMNPKMLL-UHFFFAOYSA-N
XLogP1.60
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.60
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 [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate (CID 88707803) is [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate is CCCc1[nH]c(=O)c(C#N)cc1C(=O)CSC#N.
What is the InChIKey of [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate?
The InChIKey is OPSINDDMNPKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-2-3-10-9(11(16)6-18-7-14)4-8(5-13)12(17)15-10/h4H,2-3,6H2,1H3,(H,15,17).
What are the key properties of [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate?
[2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate has a molecular weight of 261.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyano-6-oxo-2-propyl-1H-pyridin-3-yl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 88707803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).