3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide

C12H15F3N4OS — CID 103369001

IUPAC3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H15F3N4OS/c13-12(14,15)9(11(16)21)7-19-10(20)5-8(6-17-19)18-3-1-2-4-18/h5-6,9H,1-4,7H2,(H2,16,21)
InChIKeyKXEIBGICFSPSRK-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.31
Rot. Bonds4

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

3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide (PubChem CID 103369001) has the molecular formula C12H15F3N4OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
PubChem CID103369001
Molecular FormulaC12H15F3N4OS
Molecular Weight320.34 g/mol
Exact Mass320.09
IUPAC Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H15F3N4OS/c13-12(14,15)9(11(16)21)7-19-10(20)5-8(6-17-19)18-3-1-2-4-18/h5-6,9H,1-4,7H2,(H2,16,21)
InChIKeyKXEIBGICFSPSRK-UHFFFAOYSA-N
XLogP1.31
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.31
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-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103366652
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(dimethylamino)pyridazin-3-one
CID 103366653
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
3-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide
CID 113579539
5-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)pentanethioamide
CID 114395762
4-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide
CID 114395763
2-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)ethanethioamide
CID 114395765
2-Methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide
CID 114395766
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]propanethioamide
CID 114395774

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide (CID 103369001) is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide is NC(=S)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide?
The InChIKey is KXEIBGICFSPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4OS/c13-12(14,15)9(11(16)21)7-19-10(20)5-8(6-17-19)18-3-1-2-4-18/h5-6,9H,1-4,7H2,(H2,16,21).
What are the key properties of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide has a molecular weight of 320.34 g/mol, XLogP of 1.31, 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-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103369001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).