4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide

C15H18FN3S — CID 20718506

IUPAC4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide
SMILESCCc1c(-c2cc(C)c(C)cc2F)nn(C)c1C(N)=S
InChIInChI=1S/C15H18FN3S/c1-5-10-13(18-19(4)14(10)15(17)20)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20)
InChIKeyUQBQBJSDBKOXKO-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.04
Rot. Bonds3

About 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide

4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide (PubChem CID 20718506) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide.

Molecular Properties

Compound Name4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide
PubChem CID20718506
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide
SMILESCCc1c(-c2cc(C)c(C)cc2F)nn(C)c1C(N)=S
InChIInChI=1S/C15H18FN3S/c1-5-10-13(18-19(4)14(10)15(17)20)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20)
InChIKeyUQBQBJSDBKOXKO-UHFFFAOYSA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.04
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-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide?
The IUPAC name of 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide (CID 20718506) is 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide.
What is the SMILES notation for 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide?
The canonical SMILES for 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide is CCc1c(-c2cc(C)c(C)cc2F)nn(C)c1C(N)=S.
What is the InChIKey of 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide?
The InChIKey is UQBQBJSDBKOXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-5-10-13(18-19(4)14(10)15(17)20)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20).
What are the key properties of 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide?
4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide has a molecular weight of 291.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide is sourced from PubChem (CID 20718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).