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

C8H8F3N3OS — CID 103368928

IUPAC3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncccc1=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)5(7(12)16)4-14-6(15)2-1-3-13-14/h1-3,5H,4H2,(H2,12,16)
InChIKeyRTIXCFFHOBWUIB-UHFFFAOYSA-N
MW251.23 g/mol
LogP0.71
Rot. Bonds3

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

3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide (PubChem CID 103368928) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
PubChem CID103368928
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncccc1=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)5(7(12)16)4-14-6(15)2-1-3-13-14/h1-3,5H,4H2,(H2,12,16)
InChIKeyRTIXCFFHOBWUIB-UHFFFAOYSA-N
XLogP0.71
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.71
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

3-(6-Oxopyridazin-1(6H)-yl)propanethioamide
CID 12787569
N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787570
3-(6-Oxopyridazin-1-yl)butanethioamide
CID 12787572
2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787575
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]pyridazin-3-one
CID 103366576
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
3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103369009
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 113807879
5-(6-Oxopyridazin-1-yl)pentanethioamide
CID 62849428

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide (CID 103368928) is 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide is NC(=S)C(Cn1ncccc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide?
The InChIKey is RTIXCFFHOBWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c9-8(10,11)5(7(12)16)4-14-6(15)2-1-3-13-14/h1-3,5H,4H2,(H2,12,16).
What are the key properties of 3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide has a molecular weight of 251.23 g/mol, XLogP of 0.71, 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-[(6-oxopyridazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).