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

C8H9F3N4S — CID 80512200

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCN(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C8H9F3N4S/c1-15(4-8(9,10)11)7-5(6(12)16)2-3-13-14-7/h2-3H,4H2,1H3,(H2,12,16)
InChIKeyWLWLRRTUKLMARY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.11
Rot. Bonds3

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

3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 80512200) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID80512200
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCN(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C8H9F3N4S/c1-15(4-8(9,10)11)7-5(6(12)16)2-3-13-14-7/h2-3H,4H2,1H3,(H2,12,16)
InChIKeyWLWLRRTUKLMARY-UHFFFAOYSA-N
XLogP1.11
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.11
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 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 80512200) is 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is CN(CC(F)(F)F)c1nnccc1C(N)=S.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is WLWLRRTUKLMARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-15(4-8(9,10)11)7-5(6(12)16)2-3-13-14-7/h2-3H,4H2,1H3,(H2,12,16).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 250.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80512200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).