3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide

C9H14N4OS — CID 114395774

IUPAC3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide
SMILESCN(C)c1cnn(CCC(N)=S)c(=O)c1
InChIInChI=1S/C9H14N4OS/c1-12(2)7-5-9(14)13(11-6-7)4-3-8(10)15/h5-6H,3-4H2,1-2H3,(H2,10,15)
InChIKeyPWNGEKGKXYSUIO-UHFFFAOYSA-N
MW226.31 g/mol
LogP-0.01
Rot. Bonds4

About 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide

3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide (PubChem CID 114395774) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide
PubChem CID114395774
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide
SMILESCN(C)c1cnn(CCC(N)=S)c(=O)c1
InChIInChI=1S/C9H14N4OS/c1-12(2)7-5-9(14)13(11-6-7)4-3-8(10)15/h5-6H,3-4H2,1-2H3,(H2,10,15)
InChIKeyPWNGEKGKXYSUIO-UHFFFAOYSA-N
XLogP-0.01
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 5-0.01
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

3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369002
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369003
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369004
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
CID 103369005
4-[3-(dimethylamino)propyl-ethylamino]-1H-pyridazin-6-one
CID 102999176
4-[3-(diethylamino)propyl-ethylamino]-1H-pyridazin-6-one
CID 102999184
2-[2-(Aminomethyl)prop-2-enyl]-5-(dimethylamino)pyridazin-3-one
CID 103073049
5-(Dimethylamino)-2-[2-(ethylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073050
5-(Dimethylamino)-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073053
2-[2-(Aminomethyl)prop-2-enyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103073076
5-[Ethyl(methyl)amino]-2-[2-(propylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073078

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide?
The IUPAC name of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide (CID 114395774) is 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide.
What is the SMILES notation for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide?
The canonical SMILES for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide is CN(C)c1cnn(CCC(N)=S)c(=O)c1.
What is the InChIKey of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide?
The InChIKey is PWNGEKGKXYSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-12(2)7-5-9(14)13(11-6-7)4-3-8(10)15/h5-6H,3-4H2,1-2H3,(H2,10,15).
What are the key properties of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide?
3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide has a molecular weight of 226.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]propanethioamide is sourced from PubChem (CID 114395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).