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

C13H8BrF3N2S — CID 81286441

IUPAC4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H8BrF3N2S/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5,19H,(H2,18,20)
InChIKeyMDKKDLFKGQUSPG-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.24
Rot. Bonds3

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

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 81286441) has the molecular formula C13H8BrF3N2S and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID81286441
Molecular FormulaC13H8BrF3N2S
Molecular Weight361.19 g/mol
Exact Mass359.95
IUPAC Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H8BrF3N2S/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5,19H,(H2,18,20)
InChIKeyMDKKDLFKGQUSPG-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
CID 81283463
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide (CID 81286441) is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is MDKKDLFKGQUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2S/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5,19H,(H2,18,20).
What are the key properties of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide?
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 361.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).