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

C9H11F3N4S — CID 61097470

IUPAC5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H11F3N4S/c1-4-5(2)15-16-8(6(4)7(13)17)14-3-9(10,11)12/h3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyXRBJXURZRVHFOW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.70
Rot. Bonds3

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

5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (PubChem CID 61097470) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
PubChem CID61097470
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H11F3N4S/c1-4-5(2)15-16-8(6(4)7(13)17)14-3-9(10,11)12/h3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyXRBJXURZRVHFOW-UHFFFAOYSA-N
XLogP1.70
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-Dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]pyridazine-4-carbonitrile
CID 45833898
4-(aminomethyl)-5,6-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006492
4-(aminomethyl)-5,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006781
4-(aminomethyl)-N-ethyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006874
4-(aminomethyl)-N-cyclopropyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55007067
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008801
5,6-Dimethyl-3-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 55008899
5,6-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 55009048
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 55009145
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 55011532
5,6-Dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboximidamide
CID 61092160
3-[(2-Fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61095868

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (CID 61097470) is 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is Cc1nnc(NCC(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The InChIKey is XRBJXURZRVHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-4-5(2)15-16-8(6(4)7(13)17)14-3-9(10,11)12/h3H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide has a molecular weight of 264.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 61097470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).