5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

C10H13F3N4S — CID 61098464

IUPAC5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H13F3N4S/c1-5-6(2)15-16-9(7(5)8(14)18)17(3)4-10(11,12)13/h4H2,1-3H3,(H2,14,18)
InChIKeyMLXMOYBFGMZZAE-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.73
Rot. Bonds3

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

5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 61098464) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID61098464
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H13F3N4S/c1-5-6(2)15-16-9(7(5)8(14)18)17(3)4-10(11,12)13/h4H2,1-3H3,(H2,14,18)
InChIKeyMLXMOYBFGMZZAE-UHFFFAOYSA-N
XLogP1.73
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.73
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-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 61098464) is 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is Cc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is MLXMOYBFGMZZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-5-6(2)15-16-9(7(5)8(14)18)17(3)4-10(11,12)13/h4H2,1-3H3,(H2,14,18).
What are the key properties of 5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
5,6-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 278.30 g/mol, XLogP of 1.73, 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-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 61098464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).