2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile

C12H15N3OS — CID 43069252

IUPAC2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile
SMILESCC(C)/N=c1\ccccn1C(=O)CSCC#N
InChIInChI=1S/C12H15N3OS/c1-10(2)14-11-5-3-4-7-15(11)12(16)9-17-8-6-13/h3-5,7,10H,8-9H2,1-2H3/b14-11+
InChIKeyBBEPXAIUMWXREP-SDNWHVSQSA-N
MW249.34 g/mol
LogP1.69
Rot. Bonds4

About 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile

2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile (PubChem CID 43069252) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile
PubChem CID43069252
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile
SMILESCC(C)/N=c1\ccccn1C(=O)CSCC#N
InChIInChI=1S/C12H15N3OS/c1-10(2)14-11-5-3-4-7-15(11)12(16)9-17-8-6-13/h3-5,7,10H,8-9H2,1-2H3/b14-11+
InChIKeyBBEPXAIUMWXREP-SDNWHVSQSA-N
XLogP1.69
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile (CID 43069252) is 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile is CC(C)/N=c1\ccccn1C(=O)CSCC#N.
What is the InChIKey of 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile?
The InChIKey is BBEPXAIUMWXREP-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-10(2)14-11-5-3-4-7-15(11)12(16)9-17-8-6-13/h3-5,7,10H,8-9H2,1-2H3/b14-11+.
What are the key properties of 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile?
2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile has a molecular weight of 249.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfanylacetonitrile is sourced from PubChem (CID 43069252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).