[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate

C9H14N2OS — CID 21490093

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
SMILESCC1CCN(C(=O)CSC#N)CC1
InChIInChI=1S/C9H14N2OS/c1-8-2-4-11(5-3-8)9(12)6-13-7-10/h8H,2-6H2,1H3
InChIKeyKJVOZHWGJOAOBG-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.46
Rot. Bonds2

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate (PubChem CID 21490093) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
PubChem CID21490093
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
SMILESCC1CCN(C(=O)CSC#N)CC1
InChIInChI=1S/C9H14N2OS/c1-8-2-4-11(5-3-8)9(12)6-13-7-10/h8H,2-6H2,1H3
InChIKeyKJVOZHWGJOAOBG-UHFFFAOYSA-N
XLogP1.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

2-(methoxymethoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 143192763
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 96537967
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
2-bromo-1-(4-methylpiperidin-1-yl)ethanone
CID 52984046
2-aminooxy-1-(4-methylpiperidin-1-yl)ethanone
CID 83967675
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 78760579
2-(2-amino-2-methylpropoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 82353212
(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate (CID 21490093) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate is CC1CCN(C(=O)CSC#N)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate?
The InChIKey is KJVOZHWGJOAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-8-2-4-11(5-3-8)9(12)6-13-7-10/h8H,2-6H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate has a molecular weight of 198.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 21490093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).