2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide

C13H7BrF4N2S — CID 107534526

IUPAC2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(F)c2F)c(F)c1Br
InChIInChI=1S/C13H7BrF4N2S/c14-9-5(13(19)21)1-3-7(11(9)17)20-8-4-2-6(15)10(16)12(8)18/h1-4,20H,(H2,19,21)
InChIKeyXEHWCXSGEXSIHG-UHFFFAOYSA-N
MW379.18 g/mol
LogP4.38
Rot. Bonds3

About 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide

2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide (PubChem CID 107534526) has the molecular formula C13H7BrF4N2S and a molecular weight of 379.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
PubChem CID107534526
Molecular FormulaC13H7BrF4N2S
Molecular Weight379.18 g/mol
Exact Mass377.94
IUPAC Name2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(F)c2F)c(F)c1Br
InChIInChI=1S/C13H7BrF4N2S/c14-9-5(13(19)21)1-3-7(11(9)17)20-8-4-2-6(15)10(16)12(8)18/h1-4,20H,(H2,19,21)
InChIKeyXEHWCXSGEXSIHG-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_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
CID 107534515

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide (CID 107534526) is 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(F)c(F)c2F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide?
The InChIKey is XEHWCXSGEXSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4N2S/c14-9-5(13(19)21)1-3-7(11(9)17)20-8-4-2-6(15)10(16)12(8)18/h1-4,20H,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide 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 2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 107534526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).