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

C11H15F3N4S — CID 55008801

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C11H15F3N4S/c1-4-18(5-11(12,13)14)10-8(9(15)19)6(2)7(3)16-17-10/h4-5H2,1-3H3,(H2,15,19)
InChIKeyYPQJJNOURSITNV-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.12
Rot. Bonds4

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

3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 55008801) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID55008801
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C11H15F3N4S/c1-4-18(5-11(12,13)14)10-8(9(15)19)6(2)7(3)16-17-10/h4-5H2,1-3H3,(H2,15,19)
InChIKeyYPQJJNOURSITNV-UHFFFAOYSA-N
XLogP2.12
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.12
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-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (CID 55008801) is 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide is CCN(CC(F)(F)F)c1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is YPQJJNOURSITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-4-18(5-11(12,13)14)10-8(9(15)19)6(2)7(3)16-17-10/h4-5H2,1-3H3,(H2,15,19).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 292.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 55008801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).