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

C9H10F3N3O2S — CID 103369009

IUPAC3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESCOc1ccc(=O)n(CC(C(N)=S)C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2S/c1-17-6-2-3-7(16)15(14-6)4-5(8(13)18)9(10,11)12/h2-3,5H,4H2,1H3,(H2,13,18)
InChIKeyDTAMOSAIKAWPTE-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.72
Rot. Bonds4

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

3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide (PubChem CID 103369009) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
PubChem CID103369009
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESCOc1ccc(=O)n(CC(C(N)=S)C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2S/c1-17-6-2-3-7(16)15(14-6)4-5(8(13)18)9(10,11)12/h2-3,5H,4H2,1H3,(H2,13,18)
InChIKeyDTAMOSAIKAWPTE-UHFFFAOYSA-N
XLogP0.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.72
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-oxopyridazin-1-yl)methyl]propanethioamide
CID 103368928
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-6-methoxypyridazin-3-one
CID 113807420
2-(3-Amino-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061509
3-(3-Methoxy-6-oxopyridazin-1-yl)propanethioamide
CID 105061798
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanethioamide
CID 105061807
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
CID 105061808
4-(3-Methoxy-6-oxopyridazin-1-yl)butanethioamide
CID 105061816
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
CID 105061820

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide (CID 103369009) is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide is COc1ccc(=O)n(CC(C(N)=S)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide?
The InChIKey is DTAMOSAIKAWPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-17-6-2-3-7(16)15(14-6)4-5(8(13)18)9(10,11)12/h2-3,5H,4H2,1H3,(H2,13,18).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide has a molecular weight of 281.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103369009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).