4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide

C13H7BrF4N2S — CID 107612233

IUPAC4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2cc(F)c(Br)cc2F)c(F)c1
InChIInChI=1S/C13H7BrF4N2S/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4,20H,(H2,19,21)
InChIKeyWSSYZMDGKUZVFZ-UHFFFAOYSA-N
MW379.18 g/mol
LogP4.38
Rot. Bonds3

About 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide

4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 107612233) has the molecular formula C13H7BrF4N2S and a molecular weight of 379.18 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID107612233
Molecular FormulaC13H7BrF4N2S
Molecular Weight379.18 g/mol
Exact Mass377.94
IUPAC Name4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2cc(F)c(Br)cc2F)c(F)c1
InChIInChI=1S/C13H7BrF4N2S/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4,20H,(H2,19,21)
InChIKeyWSSYZMDGKUZVFZ-UHFFFAOYSA-N
XLogP4.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide 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

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide (CID 107612233) is 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Nc2cc(F)c(Br)cc2F)c(F)c1.
What is the InChIKey of 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is WSSYZMDGKUZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4N2S/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4,20H,(H2,19,21).
What are the key properties of 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide?
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 379.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 107612233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).