5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C14H21N3O2S — CID 103074104

IUPAC5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCOC(C)(C)C2)cc1=O
InChIInChI=1S/C14H21N3O2S/c1-11(9-20)8-17-13(18)6-12(7-15-17)16-4-5-19-14(2,3)10-16/h6-7,20H,1,4-5,8-10H2,2-3H3
InChIKeySKJQQEWPHYMZMC-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.34
Rot. Bonds4

About 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074104) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074104
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCOC(C)(C)C2)cc1=O
InChIInChI=1S/C14H21N3O2S/c1-11(9-20)8-17-13(18)6-12(7-15-17)16-4-5-19-14(2,3)10-16/h6-7,20H,1,4-5,8-10H2,2-3H3
InChIKeySKJQQEWPHYMZMC-UHFFFAOYSA-N
XLogP1.34
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
CID 72849993
2-[2-(ethylthio)ethyl]-5-(4-morpholinyl)-3(2H)-pyridazinone
CID 56885698
2-[2-(Chloromethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103065890
2-[2-(Aminomethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103073097
5-(2,2-Dimethylmorpholin-4-yl)-2-[2-(methylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073098
5-(4-Methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074105
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074107
2-[2-(2-Aminoethoxy)ethyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103482437
5-(2,2-dimethylmorpholin-4-yl)-2-[(2R)-2-hydroxypropyl]pyridazin-3-one
CID 104920978
5-(2,2-dimethylmorpholin-4-yl)-2-[(2S)-2-hydroxypropyl]pyridazin-3-one
CID 104920979
2-(3-Bromopropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 113579412
2-[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 113579535

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074104) is 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCOC(C)(C)C2)cc1=O.
What is the InChIKey of 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is SKJQQEWPHYMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11(9-20)8-17-13(18)6-12(7-15-17)16-4-5-19-14(2,3)10-16/h6-7,20H,1,4-5,8-10H2,2-3H3.
What are the key properties of 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 295.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).