6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide

C11H14F3N3OS — CID 63828671

IUPAC6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C11H14F3N3OS/c1-7-2-3-8(9(15)19)10(17-7)16-4-5-18-6-11(12,13)14/h2-3H,4-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyHQWUWIMFRFLWPJ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.02
Rot. Bonds6

About 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide

6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide (PubChem CID 63828671) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
PubChem CID63828671
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C11H14F3N3OS/c1-7-2-3-8(9(15)19)10(17-7)16-4-5-18-6-11(12,13)14/h2-3H,4-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyHQWUWIMFRFLWPJ-UHFFFAOYSA-N
XLogP2.02
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide (CID 63828671) is 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The InChIKey is HQWUWIMFRFLWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-7-2-3-8(9(15)19)10(17-7)16-4-5-18-6-11(12,13)14/h2-3H,4-6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide has a molecular weight of 293.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 63828671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).