2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione

C9H13N3O2S — CID 821764

IUPAC2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CN2CCSCC2)[nH]1
InChIInChI=1S/C9H13N3O2S/c13-8-1-2-9(14)12(10-8)7-11-3-5-15-6-4-11/h1-2H,3-7H2,(H,10,13)
InChIKeyLCHKNWOJBCOTGI-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.46
Rot. Bonds2

About 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione

2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione (PubChem CID 821764) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione
PubChem CID821764
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CN2CCSCC2)[nH]1
InChIInChI=1S/C9H13N3O2S/c13-8-1-2-9(14)12(10-8)7-11-3-5-15-6-4-11/h1-2H,3-7H2,(H,10,13)
InChIKeyLCHKNWOJBCOTGI-UHFFFAOYSA-N
XLogP-0.46
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione (CID 821764) is 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CN2CCSCC2)[nH]1.
What is the InChIKey of 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione?
The InChIKey is LCHKNWOJBCOTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-8-1-2-9(14)12(10-8)7-11-3-5-15-6-4-11/h1-2H,3-7H2,(H,10,13).
What are the key properties of 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione?
2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione has a molecular weight of 227.29 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).