(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate

C12H14N2OS — CID 166023288

IUPAC(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
SMILESCC(C)CC(SC#N)C(=O)c1ccncc1
InChIInChI=1S/C12H14N2OS/c1-9(2)7-11(16-8-13)12(15)10-3-5-14-6-4-10/h3-6,9,11H,7H2,1-2H3
InChIKeyCOVSRZADTMFEIS-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.89
Rot. Bonds5

About (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate

(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate (PubChem CID 166023288) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate.

Molecular Properties

Compound Name(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
PubChem CID166023288
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
SMILESCC(C)CC(SC#N)C(=O)c1ccncc1
InChIInChI=1S/C12H14N2OS/c1-9(2)7-11(16-8-13)12(15)10-3-5-14-6-4-10/h3-6,9,11H,7H2,1-2H3
InChIKeyCOVSRZADTMFEIS-UHFFFAOYSA-N
XLogP2.89
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate?
The IUPAC name of (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate (CID 166023288) is (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate.
What is the SMILES notation for (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate?
The canonical SMILES for (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate is CC(C)CC(SC#N)C(=O)c1ccncc1.
What is the InChIKey of (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate?
The InChIKey is COVSRZADTMFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9(2)7-11(16-8-13)12(15)10-3-5-14-6-4-10/h3-6,9,11H,7H2,1-2H3.
What are the key properties of (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate?
(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate has a molecular weight of 234.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate is sourced from PubChem (CID 166023288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).