2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide

C12H16F3N3OS — CID 81054493

IUPAC2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCOCC(F)(F)F)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H16F3N3OS/c1-7-5-9(10(11(16)20)8(2)18-7)17-3-4-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyOYJBMFVUAQCURY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.32
Rot. Bonds6

About 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide

2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide (PubChem CID 81054493) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
PubChem CID81054493
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCOCC(F)(F)F)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H16F3N3OS/c1-7-5-9(10(11(16)20)8(2)18-7)17-3-4-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyOYJBMFVUAQCURY-UHFFFAOYSA-N
XLogP2.32
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.32
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 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide (CID 81054493) is 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide is Cc1cc(NCCOCC(F)(F)F)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
The InChIKey is OYJBMFVUAQCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-7-5-9(10(11(16)20)8(2)18-7)17-3-4-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide has a molecular weight of 307.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 81054493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).