3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide

C12H20N4O2S — CID 114395810

IUPAC3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide
SMILESCOCCN(C)c1cnn(CC(C)C(N)=S)c(=O)c1
InChIInChI=1S/C12H20N4O2S/c1-9(12(13)19)8-16-11(17)6-10(7-14-16)15(2)4-5-18-3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,19)
InChIKeyJKGJILSMVBPNSM-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.25
Rot. Bonds7

About 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide

3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide (PubChem CID 114395810) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide
PubChem CID114395810
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide
SMILESCOCCN(C)c1cnn(CC(C)C(N)=S)c(=O)c1
InChIInChI=1S/C12H20N4O2S/c1-9(12(13)19)8-16-11(17)6-10(7-14-16)15(2)4-5-18-3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,19)
InChIKeyJKGJILSMVBPNSM-UHFFFAOYSA-N
XLogP0.25
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.25
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

4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanethioamide
CID 114395807
2-(2-amino-3,3-dimethylbutyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394768
3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanenitrile
CID 114395681
2-(2,2-diethoxyethyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396159
2-[2-(2-aminoethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103482433
2-but-3-ynyl-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396760
2-[(4-iodophenyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396924
2-[3-(ethylamino)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394754
2-[2-(2-chloroethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394318
6-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]hexanoic acid
CID 114393962
4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanehydrazide
CID 114398501
2-(5-amino-4,4-dimethylpentyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114393723

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide (CID 114395810) is 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide is COCCN(C)c1cnn(CC(C)C(N)=S)c(=O)c1.
What is the InChIKey of 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
The InChIKey is JKGJILSMVBPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(12(13)19)8-16-11(17)6-10(7-14-16)15(2)4-5-18-3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,19).
What are the key properties of 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide?
3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide has a molecular weight of 284.39 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 114395810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).