2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one

C12H19N3O2S — CID 114398865

IUPAC2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(CS)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C12H19N3O2S/c1-10(9-18)8-15-12(16)6-11(7-13-15)14-2-4-17-5-3-14/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyHXPDQGNKTXFTLI-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.65
Rot. Bonds4

About 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one

2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one (PubChem CID 114398865) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one
PubChem CID114398865
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(CS)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C12H19N3O2S/c1-10(9-18)8-15-12(16)6-11(7-13-15)14-2-4-17-5-3-14/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyHXPDQGNKTXFTLI-UHFFFAOYSA-N
XLogP0.65
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
CID 114398963
5-morpholin-4-yl-2-(5-sulfanylpentyl)pyridazin-3-one
CID 114398871
5-morpholin-4-yl-2-(2-oxopropyl)pyridazin-3-one
CID 1479795
5-morpholin-4-yl-2-[4-(propan-2-ylamino)butyl]pyridazin-3-one
CID 114397515
2-(3-aminopropyl)-5-morpholin-4-ylpyridazin-3-one
CID 114393701
2-[2-(ethylamino)ethyl]-5-morpholin-4-ylpyridazin-3-one
CID 114394647
2-[2-methyl-3-(propan-2-ylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396791
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396453
2-[2-methyl-3-(propan-2-ylamino)propyl]-5-piperidin-1-ylpyridazin-3-one
CID 114396804
2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
CID 114396109
2-(6-hydroxyhexyl)-5-morpholin-4-ylpyridazin-3-one
CID 107705269
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one (CID 114398865) is 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one is CC(CS)Cn1ncc(N2CCOCC2)cc1=O.
What is the InChIKey of 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is HXPDQGNKTXFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10(9-18)8-15-12(16)6-11(7-13-15)14-2-4-17-5-3-14/h6-7,10,18H,2-5,8-9H2,1H3.
What are the key properties of 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one?
2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 269.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 114398865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).