4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one

C12H15N3OS — CID 90887658

IUPAC4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCCCC2)N1c1ncccn1
InChIInChI=1S/C12H15N3OS/c16-10-9-17-12(5-2-1-3-6-12)15(10)11-13-7-4-8-14-11/h4,7-8H,1-3,5-6,9H2
InChIKeyYHWGRYPFSLWQHQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.22
Rot. Bonds1

About 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one

4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 90887658) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID90887658
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCCCC2)N1c1ncccn1
InChIInChI=1S/C12H15N3OS/c16-10-9-17-12(5-2-1-3-6-12)15(10)11-13-7-4-8-14-11/h4,7-8H,1-3,5-6,9H2
InChIKeyYHWGRYPFSLWQHQ-UHFFFAOYSA-N
XLogP2.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one (CID 90887658) is 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one is O=C1CSC2(CCCCC2)N1c1ncccn1.
What is the InChIKey of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is YHWGRYPFSLWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c16-10-9-17-12(5-2-1-3-6-12)15(10)11-13-7-4-8-14-11/h4,7-8H,1-3,5-6,9H2.
What are the key properties of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one?
4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 249.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 90887658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).