2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide

C13H20N4OS — CID 114395824

IUPAC2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCCN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C13H20N4OS/c1-3-16(2)10-6-12(18)17(15-8-10)9-13(4-5-13)7-11(14)19/h6,8H,3-5,7,9H2,1-2H3,(H2,14,19)
InChIKeyVBVANKKJTUPSMT-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.16
Rot. Bonds6

About 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide

2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide (PubChem CID 114395824) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
PubChem CID114395824
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCCN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C13H20N4OS/c1-3-16(2)10-6-12(18)17(15-8-10)9-13(4-5-13)7-11(14)19/h6,8H,3-5,7,9H2,1-2H3,(H2,14,19)
InChIKeyVBVANKKJTUPSMT-UHFFFAOYSA-N
XLogP1.16
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-Methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 106548732
2-(5-Amino-4,4-dimethylpentyl)-5-(dimethylamino)pyridazin-3-one
CID 113579294
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanethioamide
CID 113579540
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]butanethioamide
CID 113579544
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]propanethioamide
CID 113579545
2-[4-(4-Methylpiperidin-1-yl)-6-oxopyridazin-1-yl]ethanethioamide
CID 113579546
3-[4-[Methyl(propyl)amino]-6-oxopyridazin-1-yl]propanethioamide
CID 113579547
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114393669
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393685
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-5-piperidin-1-ylpyridazin-3-one
CID 114393709
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114393716
2-(5-Amino-4,4-dimethylpentyl)-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114393736

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide (CID 114395824) is 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide is CCN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1.
What is the InChIKey of 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The InChIKey is VBVANKKJTUPSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-3-16(2)10-6-12(18)17(15-8-10)9-13(4-5-13)7-11(14)19/h6,8H,3-5,7,9H2,1-2H3,(H2,14,19).
What are the key properties of 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide has a molecular weight of 280.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 114395824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).