5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide

C12H12BrFN4S — CID 63757025

IUPAC5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccc(Br)cc2F)c1C(N)=S
InChIInChI=1S/C12H12BrFN4S/c1-6-10(11(15)19)12(18(2)17-6)16-9-4-3-7(13)5-8(9)14/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyFKZDDDXJUIBNJK-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.01
Rot. Bonds3

About 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide

5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757025) has the molecular formula C12H12BrFN4S and a molecular weight of 343.23 g/mol. Its IUPAC name is 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757025
Molecular FormulaC12H12BrFN4S
Molecular Weight343.23 g/mol
Exact Mass342.00
IUPAC Name5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccc(Br)cc2F)c1C(N)=S
InChIInChI=1S/C12H12BrFN4S/c1-6-10(11(15)19)12(18(2)17-6)16-9-4-3-7(13)5-8(9)14/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyFKZDDDXJUIBNJK-UHFFFAOYSA-N
XLogP3.01
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 102853926
1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
CID 63758455
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-N-(5-bromo-2-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
CID 43555541
5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66017406
5-(2,3-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756683
5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756673
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
CID 107588833
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63757025) is 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Nc2ccc(Br)cc2F)c1C(N)=S.
What is the InChIKey of 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is FKZDDDXJUIBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4S/c1-6-10(11(15)19)12(18(2)17-6)16-9-4-3-7(13)5-8(9)14/h3-5,16H,1-2H3,(H2,15,19).
What are the key properties of 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 343.23 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).