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

C12H18N4OS — CID 114395788

IUPAC2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C12H18N4OS/c1-15(2)9-5-11(17)16(14-7-9)8-12(3-4-12)6-10(13)18/h5,7H,3-4,6,8H2,1-2H3,(H2,13,18)
InChIKeyJMSORRGYKKCRTC-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.77
Rot. Bonds5

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

2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide (PubChem CID 114395788) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
PubChem CID114395788
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C12H18N4OS/c1-15(2)9-5-11(17)16(14-7-9)8-12(3-4-12)6-10(13)18/h5,7H,3-4,6,8H2,1-2H3,(H2,13,18)
InChIKeyJMSORRGYKKCRTC-UHFFFAOYSA-N
XLogP0.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.77
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-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide (CID 114395788) is 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide is CN(C)c1cnn(CC2(CC(N)=S)CC2)c(=O)c1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The InChIKey is JMSORRGYKKCRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-15(2)9-5-11(17)16(14-7-9)8-12(3-4-12)6-10(13)18/h5,7H,3-4,6,8H2,1-2H3,(H2,13,18).
What are the key properties of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide?
2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide has a molecular weight of 266.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 114395788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).