2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide

C13H18F3N3S — CID 81054688

IUPAC2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
SMILESCCCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C13H18F3N3S/c1-4-5-19(7-13(14,15)16)10-6-8(2)18-9(3)11(10)12(17)20/h6H,4-5,7H2,1-3H3,(H2,17,20)
InChIKeyIMQHWDPHTPWJTA-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.11
Rot. Bonds5

About 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide

2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide (PubChem CID 81054688) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
PubChem CID81054688
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
SMILESCCCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C13H18F3N3S/c1-4-5-19(7-13(14,15)16)10-6-8(2)18-9(3)11(10)12(17)20/h6H,4-5,7H2,1-3H3,(H2,17,20)
InChIKeyIMQHWDPHTPWJTA-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.11
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 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide (CID 81054688) is 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide is CCCN(CC(F)(F)F)c1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The InChIKey is IMQHWDPHTPWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-4-5-19(7-13(14,15)16)10-6-8(2)18-9(3)11(10)12(17)20/h6H,4-5,7H2,1-3H3,(H2,17,20).
What are the key properties of 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 81054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).