5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

C13H19F3N4S — CID 80511003

IUPAC5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCc1nnc(N(CC)CC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C13H19F3N4S/c1-4-8-9(5-2)18-19-12(10(8)11(17)21)20(6-3)7-13(14,15)16/h4-7H2,1-3H3,(H2,17,21)
InChIKeyUOPYXZNSZMFBJC-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.62
Rot. Bonds6

About 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511003) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID80511003
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC Name5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCc1nnc(N(CC)CC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C13H19F3N4S/c1-4-8-9(5-2)18-19-12(10(8)11(17)21)20(6-3)7-13(14,15)16/h4-7H2,1-3H3,(H2,17,21)
InChIKeyUOPYXZNSZMFBJC-UHFFFAOYSA-N
XLogP2.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.62
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 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 80511003) is 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is CCc1nnc(N(CC)CC(F)(F)F)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is UOPYXZNSZMFBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c1-4-8-9(5-2)18-19-12(10(8)11(17)21)20(6-3)7-13(14,15)16/h4-7H2,1-3H3,(H2,17,21).
What are the key properties of 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 320.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).