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

C14H16FN3S — CID 20718516

IUPAC3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1cc(F)c(-c2nn(C)c(C(N)=S)c2C)cc1C
InChIInChI=1S/C14H16FN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19)
InChIKeyIUAWYOSCJCCJRV-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.79
Rot. Bonds2

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

3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide (PubChem CID 20718516) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
PubChem CID20718516
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1cc(F)c(-c2nn(C)c(C(N)=S)c2C)cc1C
InChIInChI=1S/C14H16FN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19)
InChIKeyIUAWYOSCJCCJRV-UHFFFAOYSA-N
XLogP2.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.79
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 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The IUPAC name of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide (CID 20718516) is 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The canonical SMILES for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide is Cc1cc(F)c(-c2nn(C)c(C(N)=S)c2C)cc1C.
What is the InChIKey of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The InChIKey is IUAWYOSCJCCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19).
What are the key properties of 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide is sourced from PubChem (CID 20718516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).