2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide

C13H9Br2FN2S — CID 107534569

IUPAC2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Br)c2)c(F)c1Br
InChIInChI=1S/C13H9Br2FN2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyQZEOTTUEQXVCNP-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.73
Rot. Bonds3

About 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107534569) has the molecular formula C13H9Br2FN2S and a molecular weight of 404.10 g/mol. Its IUPAC name is 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
PubChem CID107534569
Molecular FormulaC13H9Br2FN2S
Molecular Weight404.10 g/mol
Exact Mass401.88
IUPAC Name2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Br)c2)c(F)c1Br
InChIInChI=1S/C13H9Br2FN2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyQZEOTTUEQXVCNP-UHFFFAOYSA-N
XLogP4.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.73
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-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
CID 107534642
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
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-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide (CID 107534569) is 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(Br)c2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is QZEOTTUEQXVCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19).
What are the key properties of 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 404.10 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).