3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide

C9H10F3N3OS — CID 106548702

IUPAC3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESCc1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C9H10F3N3OS/c1-5-2-7(16)15(14-3-5)4-6(8(13)17)9(10,11)12/h2-3,6H,4H2,1H3,(H2,13,17)
InChIKeyBMEAMCRBATYWBN-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.02
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide (PubChem CID 106548702) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
PubChem CID106548702
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESCc1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C9H10F3N3OS/c1-5-2-7(16)15(14-3-5)4-6(8(13)17)9(10,11)12/h2-3,6H,4H2,1H3,(H2,13,17)
InChIKeyBMEAMCRBATYWBN-UHFFFAOYSA-N
XLogP1.02
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103368928
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
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-methylpyridazin-3-one
CID 106548347
2-(3-Amino-2-methylpropyl)-5-methylpyridazin-3-one
CID 106548353
2-(4-Methyl-6-oxopyridazin-1-yl)ethanethioamide
CID 106548704
2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
CID 106548712
5-(4-Methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548716
4-(4-Methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548721

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide (CID 106548702) is 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide is Cc1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide?
The InChIKey is BMEAMCRBATYWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c1-5-2-7(16)15(14-3-5)4-6(8(13)17)9(10,11)12/h2-3,6H,4H2,1H3,(H2,13,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide has a molecular weight of 265.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 106548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).