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

C15H18FN3S — CID 20718480

IUPAC1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide
SMILESCCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C(N)=S
InChIInChI=1S/C15H18FN3S/c1-5-19-14(15(17)20)10(4)13(18-19)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20)
InChIKeyOVHDVOVDBVZDRD-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.27
Rot. Bonds3

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

1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide (PubChem CID 20718480) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide
PubChem CID20718480
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide
SMILESCCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C(N)=S
InChIInChI=1S/C15H18FN3S/c1-5-19-14(15(17)20)10(4)13(18-19)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20)
InChIKeyOVHDVOVDBVZDRD-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide?
The IUPAC name of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide (CID 20718480) is 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide?
The canonical SMILES for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide is CCn1nc(-c2cc(C)c(C)cc2F)c(C)c1C(N)=S.
What is the InChIKey of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide?
The InChIKey is OVHDVOVDBVZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-5-19-14(15(17)20)10(4)13(18-19)11-6-8(2)9(3)7-12(11)16/h6-7H,5H2,1-4H3,(H2,17,20).
What are the key properties of 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide?
1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide has a molecular weight of 291.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-4-methylpyrazole-5-carbothioamide is sourced from PubChem (CID 20718480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).