3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide

C14H22N4O2S — CID 114395846

IUPAC3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
SMILESCC(Cn1ncc(N2CCOC(C)(C)C2)cc1=O)C(N)=S
InChIInChI=1S/C14H22N4O2S/c1-10(13(15)21)8-18-12(19)6-11(7-16-18)17-4-5-20-14(2,3)9-17/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,21)
InChIKeyQNQBESZPSIKXGF-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.78
Rot. Bonds4

About 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide

3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide (PubChem CID 114395846) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
PubChem CID114395846
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
SMILESCC(Cn1ncc(N2CCOC(C)(C)C2)cc1=O)C(N)=S
InChIInChI=1S/C14H22N4O2S/c1-10(13(15)21)8-18-12(19)6-11(7-16-18)17-4-5-20-14(2,3)9-17/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,21)
InChIKeyQNQBESZPSIKXGF-UHFFFAOYSA-N
XLogP0.78
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methoxypropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 107506459
2-(3-aminopropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114393782
2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
CID 114395835
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394127
2-(2-cyclopropyl-2-oxoethyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114396293
2-[2-(aminomethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103073097
5-(2,2-dimethylmorpholin-4-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399199
(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114394128
2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanehydrazide
CID 114398639
4-(6-chloropyridazin-4-yl)-2,2-dimethylmorpholine
CID 114478121
2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one
CID 114398865
2-amino-5-(2,2-dimethylmorpholin-4-yl)benzamide
CID 55133406

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide (CID 114395846) is 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide is CC(Cn1ncc(N2CCOC(C)(C)C2)cc1=O)C(N)=S.
What is the InChIKey of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The InChIKey is QNQBESZPSIKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10(13(15)21)8-18-12(19)6-11(7-16-18)17-4-5-20-14(2,3)9-17/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,21).
What are the key properties of 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide has a molecular weight of 310.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 114395846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).