2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide

C13H8BrCl2FN2S — CID 107534627

IUPAC2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Cl)c(F)c1Br
InChIInChI=1S/C13H8BrCl2FN2S/c14-10-6(13(18)20)4-5-9(12(10)17)19-8-3-1-2-7(15)11(8)16/h1-5,19H,(H2,18,20)
InChIKeyDKAZHZUHOXYDBS-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.27
Rot. Bonds3

About 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107534627) has the molecular formula C13H8BrCl2FN2S and a molecular weight of 394.10 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
PubChem CID107534627
Molecular FormulaC13H8BrCl2FN2S
Molecular Weight394.10 g/mol
Exact Mass391.90
IUPAC Name2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Cl)c(F)c1Br
InChIInChI=1S/C13H8BrCl2FN2S/c14-10-6(13(18)20)4-5-9(12(10)17)19-8-3-1-2-7(15)11(8)16/h1-5,19H,(H2,18,20)
InChIKeyDKAZHZUHOXYDBS-UHFFFAOYSA-N
XLogP5.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.27
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-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
CID 107534515
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
CID 107534642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide (CID 107534627) is 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(Cl)c2Cl)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is DKAZHZUHOXYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2S/c14-10-6(13(18)20)4-5-9(12(10)17)19-8-3-1-2-7(15)11(8)16/h1-5,19H,(H2,18,20).
What are the key properties of 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 394.10 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).