[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate

C12H15N3OS — CID 157042467

IUPAC[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate
SMILESCC(C)n1cc(N2CCC2)cc(SC#N)c1=O
InChIInChI=1S/C12H15N3OS/c1-9(2)15-7-10(14-4-3-5-14)6-11(12(15)16)17-8-13/h6-7,9H,3-5H2,1-2H3
InChIKeyPRCIMWVXCCNHTC-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.21
Rot. Bonds3

About [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate

[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate (PubChem CID 157042467) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate.

Molecular Properties

Compound Name[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate
PubChem CID157042467
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate
SMILESCC(C)n1cc(N2CCC2)cc(SC#N)c1=O
InChIInChI=1S/C12H15N3OS/c1-9(2)15-7-10(14-4-3-5-14)6-11(12(15)16)17-8-13/h6-7,9H,3-5H2,1-2H3
InChIKeyPRCIMWVXCCNHTC-UHFFFAOYSA-N
XLogP2.21
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate?
The IUPAC name of [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate (CID 157042467) is [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate.
What is the SMILES notation for [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate?
The canonical SMILES for [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate is CC(C)n1cc(N2CCC2)cc(SC#N)c1=O.
What is the InChIKey of [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate?
The InChIKey is PRCIMWVXCCNHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9(2)15-7-10(14-4-3-5-14)6-11(12(15)16)17-8-13/h6-7,9H,3-5H2,1-2H3.
What are the key properties of [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate?
[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate has a molecular weight of 249.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl] thiocyanate is sourced from PubChem (CID 157042467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).