3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

C9H11F3N4S — CID 80511173

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C9H11F3N4S/c1-2-16(5-9(10,11)12)8-6(7(13)17)3-4-14-15-8/h3-4H,2,5H2,1H3,(H2,13,17)
InChIKeyRMTMIKHYXWUNDW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds4

About 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511173) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID80511173
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C9H11F3N4S/c1-2-16(5-9(10,11)12)8-6(7(13)17)3-4-14-15-8/h3-4H,2,5H2,1H3,(H2,13,17)
InChIKeyRMTMIKHYXWUNDW-UHFFFAOYSA-N
XLogP1.50
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 80511173) is 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is CCN(CC(F)(F)F)c1nnccc1C(N)=S.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is RMTMIKHYXWUNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-2-16(5-9(10,11)12)8-6(7(13)17)3-4-14-15-8/h3-4H,2,5H2,1H3,(H2,13,17).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 264.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).