3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide

C9H11F3N4OS — CID 80511482

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)5-17-4-3-14-8-6(7(13)18)1-2-15-16-8/h1-2H,3-5H2,(H2,13,18)(H,14,16)
InChIKeyVBIXJEVTTJMFLD-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.10
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide

3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide (PubChem CID 80511482) has the molecular formula C9H11F3N4OS and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
PubChem CID80511482
Molecular FormulaC9H11F3N4OS
Molecular Weight280.27 g/mol
Exact Mass280.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)5-17-4-3-14-8-6(7(13)18)1-2-15-16-8/h1-2H,3-5H2,(H2,13,18)(H,14,16)
InChIKeyVBIXJEVTTJMFLD-UHFFFAOYSA-N
XLogP1.10
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide (CID 80511482) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The InChIKey is VBIXJEVTTJMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c10-9(11,12)5-17-4-3-14-8-6(7(13)18)1-2-15-16-8/h1-2H,3-5H2,(H2,13,18)(H,14,16).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide has a molecular weight of 280.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).