2-(5-bromo-2-fluoroanilino)benzenecarbothioamide

C13H10BrFN2S — CID 43555873

IUPAC2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2S/c14-8-5-6-10(15)12(7-8)17-11-4-2-1-3-9(11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyDOGKZLHJYVQKJS-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.97
Rot. Bonds3

About 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide

2-(5-bromo-2-fluoroanilino)benzenecarbothioamide (PubChem CID 43555873) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
PubChem CID43555873
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2S/c14-8-5-6-10(15)12(7-8)17-11-4-2-1-3-9(11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyDOGKZLHJYVQKJS-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.97
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

5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-amino-3-(5-bromo-2-fluoroanilino)benzoic acid
CID 113332604
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide (CID 43555873) is 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccccc1Nc1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The InChIKey is DOGKZLHJYVQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c14-8-5-6-10(15)12(7-8)17-11-4-2-1-3-9(11)13(16)18/h1-7,17H,(H2,16,18).
What are the key properties of 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide has a molecular weight of 325.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 43555873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).