4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide

C13H8BrClF2N2S — CID 107935337

IUPAC4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1F
InChIInChI=1S/C13H8BrClF2N2S/c14-10-7(15)2-1-3-8(10)19-9-5-4-6(13(18)20)11(16)12(9)17/h1-5,19H,(H2,18,20)
InChIKeyVTZNWGSRYLBQHP-UHFFFAOYSA-N
MW377.64 g/mol
LogP4.76
Rot. Bonds3

About 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide

4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107935337) has the molecular formula C13H8BrClF2N2S and a molecular weight of 377.64 g/mol. Its IUPAC name is 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107935337
Molecular FormulaC13H8BrClF2N2S
Molecular Weight377.64 g/mol
Exact Mass375.92
IUPAC Name4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1F
InChIInChI=1S/C13H8BrClF2N2S/c14-10-7(15)2-1-3-8(10)19-9-5-4-6(13(18)20)11(16)12(9)17/h1-5,19H,(H2,18,20)
InChIKeyVTZNWGSRYLBQHP-UHFFFAOYSA-N
XLogP4.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 54.76
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

2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide (CID 107935337) is 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1F.
What is the InChIKey of 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is VTZNWGSRYLBQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2S/c14-10-7(15)2-1-3-8(10)19-9-5-4-6(13(18)20)11(16)12(9)17/h1-5,19H,(H2,18,20).
What are the key properties of 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 377.64 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).