4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide

C15H16FN3S — CID 81054556

IUPAC4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)c2ccc(F)cc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C15H16FN3S/c1-9-8-13(14(15(17)20)10(2)18-9)19(3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H2,17,20)
InChIKeyZBCRVQAQJSQJTK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.24
Rot. Bonds3

About 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide

4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054556) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054556
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)c2ccc(F)cc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C15H16FN3S/c1-9-8-13(14(15(17)20)10(2)18-9)19(3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H2,17,20)
InChIKeyZBCRVQAQJSQJTK-UHFFFAOYSA-N
XLogP3.24
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.24
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-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide (CID 81054556) is 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(C)c2ccc(F)cc2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is ZBCRVQAQJSQJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-9-8-13(14(15(17)20)10(2)18-9)19(3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H2,17,20).
What are the key properties of 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide?
4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).