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

C12H16F3N3S — CID 81054484

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H16F3N3S/c1-4-18(6-12(13,14)15)9-5-7(2)17-8(3)10(9)11(16)19/h5H,4,6H2,1-3H3,(H2,16,19)
InChIKeyNYCYIQWIPXJDOL-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.72
Rot. Bonds4

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

4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054484) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054484
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H16F3N3S/c1-4-18(6-12(13,14)15)9-5-7(2)17-8(3)10(9)11(16)19/h5H,4,6H2,1-3H3,(H2,16,19)
InChIKeyNYCYIQWIPXJDOL-UHFFFAOYSA-N
XLogP2.72
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide (CID 81054484) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide is CCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is NYCYIQWIPXJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-4-18(6-12(13,14)15)9-5-7(2)17-8(3)10(9)11(16)19/h5H,4,6H2,1-3H3,(H2,16,19).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 291.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).