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

C12H11BrF2N4S — CID 102853926

IUPAC5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cc(Br)c(F)cc2F)c1C(N)=S
InChIInChI=1S/C12H11BrF2N4S/c1-5-10(11(16)20)12(19(2)18-5)17-9-3-6(13)7(14)4-8(9)15/h3-4,17H,1-2H3,(H2,16,20)
InChIKeyDRQNABAVWFHACP-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.15
Rot. Bonds3

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

5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 102853926) has the molecular formula C12H11BrF2N4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID102853926
Molecular FormulaC12H11BrF2N4S
Molecular Weight361.22 g/mol
Exact Mass359.99
IUPAC Name5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2cc(Br)c(F)cc2F)c1C(N)=S
InChIInChI=1S/C12H11BrF2N4S/c1-5-10(11(16)20)12(19(2)18-5)17-9-3-6(13)7(14)4-8(9)15/h3-4,17H,1-2H3,(H2,16,20)
InChIKeyDRQNABAVWFHACP-UHFFFAOYSA-N
XLogP3.15
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(5-bromo-2,4-difluoroanilino)-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-(4-bromo-2-fluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757025
1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
CID 63758455
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
5-(2,3-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756683
1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
CID 107588833
5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756673
5-N-(5-bromo-2-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
CID 43555541
2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 81060226
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938
1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
CID 63758053
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide (CID 102853926) is 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Nc2cc(Br)c(F)cc2F)c1C(N)=S.
What is the InChIKey of 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is DRQNABAVWFHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N4S/c1-5-10(11(16)20)12(19(2)18-5)17-9-3-6(13)7(14)4-8(9)15/h3-4,17H,1-2H3,(H2,16,20).
What are the key properties of 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 361.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,4-difluoroanilino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 102853926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).