2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide

C14H12F3N3S — CID 81060226

IUPAC2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
SMILESCc1cc(Nc2cc(F)c(F)cc2F)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H12F3N3S/c1-6-3-12(13(14(18)21)7(2)19-6)20-11-5-9(16)8(15)4-10(11)17/h3-5H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyUJEJJOCIMRHSHR-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.49
Rot. Bonds3

About 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide

2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide (PubChem CID 81060226) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
PubChem CID81060226
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
SMILESCc1cc(Nc2cc(F)c(F)cc2F)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H12F3N3S/c1-6-3-12(13(14(18)21)7(2)19-6)20-11-5-9(16)8(15)4-10(11)17/h3-5H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyUJEJJOCIMRHSHR-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide (CID 81060226) is 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide is Cc1cc(Nc2cc(F)c(F)cc2F)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The InChIKey is UJEJJOCIMRHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-6-3-12(13(14(18)21)7(2)19-6)20-11-5-9(16)8(15)4-10(11)17/h3-5H,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide has a molecular weight of 311.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 81060226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).