5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide

C11H15F3N4S — CID 80512218

IUPAC5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C11H15F3N4S/c1-3-6-7(4-2)17-18-10(8(6)9(15)19)16-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyNVJJJTROUXJXGD-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.21
Rot. Bonds5

About 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (PubChem CID 80512218) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
PubChem CID80512218
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C11H15F3N4S/c1-3-6-7(4-2)17-18-10(8(6)9(15)19)16-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyNVJJJTROUXJXGD-UHFFFAOYSA-N
XLogP2.21
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (CID 80512218) is 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is CCc1nnc(NCC(F)(F)F)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The InChIKey is NVJJJTROUXJXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-3-6-7(4-2)17-18-10(8(6)9(15)19)16-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide has a molecular weight of 292.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).