3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide

C7H9N3OS — CID 57004948

IUPAC3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide
SMILESN#CCCC(=S)NC1CNC1=O
InChIInChI=1S/C7H9N3OS/c8-3-1-2-6(12)10-5-4-9-7(5)11/h5H,1-2,4H2,(H,9,11)(H,10,12)
InChIKeyLTKUXEUPVXXDTK-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.29
Rot. Bonds3

About 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide

3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide (PubChem CID 57004948) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide.

Molecular Properties

Compound Name3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide
PubChem CID57004948
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide
SMILESN#CCCC(=S)NC1CNC1=O
InChIInChI=1S/C7H9N3OS/c8-3-1-2-6(12)10-5-4-9-7(5)11/h5H,1-2,4H2,(H,9,11)(H,10,12)
InChIKeyLTKUXEUPVXXDTK-UHFFFAOYSA-N
XLogP-0.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide?
The IUPAC name of 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide (CID 57004948) is 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide.
What is the SMILES notation for 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide?
The canonical SMILES for 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide is N#CCCC(=S)NC1CNC1=O.
What is the InChIKey of 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide?
The InChIKey is LTKUXEUPVXXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c8-3-1-2-6(12)10-5-4-9-7(5)11/h5H,1-2,4H2,(H,9,11)(H,10,12).
What are the key properties of 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide?
3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide has a molecular weight of 183.24 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-oxoazetidin-3-yl)propanethioamide is sourced from PubChem (CID 57004948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).