5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide

C9H10F3N3OS — CID 61098848

IUPAC5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H10F3N3OS/c1-4-5(2)14-15-8(6(4)7(13)17)16-3-9(10,11)12/h3H2,1-2H3,(H2,13,17)
InChIKeyUIPHZVGXAXFJPD-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.67
Rot. Bonds3

About 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide

5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide (PubChem CID 61098848) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide
PubChem CID61098848
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H10F3N3OS/c1-4-5(2)14-15-8(6(4)7(13)17)16-3-9(10,11)12/h3H2,1-2H3,(H2,13,17)
InChIKeyUIPHZVGXAXFJPD-UHFFFAOYSA-N
XLogP1.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.67
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-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide (CID 61098848) is 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide is Cc1nnc(OCC(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide?
The InChIKey is UIPHZVGXAXFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c1-4-5(2)14-15-8(6(4)7(13)17)16-3-9(10,11)12/h3H2,1-2H3,(H2,13,17).
What are the key properties of 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide has a molecular weight of 265.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 61098848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).