2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide

C7H5BrFNOS — CID 136919975

IUPAC2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
SMILESNC(=S)c1ccc(O)c(F)c1Br
InChIInChI=1S/C7H5BrFNOS/c8-5-3(7(10)12)1-2-4(11)6(5)9/h1-2,11H,(H2,10,12)
InChIKeyBBDDWWNUZNDZSW-UHFFFAOYSA-N
MW250.09 g/mol
LogP1.93
Rot. Bonds1

About 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide

2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide (PubChem CID 136919975) has the molecular formula C7H5BrFNOS and a molecular weight of 250.09 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
PubChem CID136919975
Molecular FormulaC7H5BrFNOS
Molecular Weight250.09 g/mol
Exact Mass248.93
IUPAC Name2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
SMILESNC(=S)c1ccc(O)c(F)c1Br
InChIInChI=1S/C7H5BrFNOS/c8-5-3(7(10)12)1-2-4(11)6(5)9/h1-2,11H,(H2,10,12)
InChIKeyBBDDWWNUZNDZSW-UHFFFAOYSA-N
XLogP1.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.93
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-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
2-bromo-4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107535581
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
CID 107534989
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 107535424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide (CID 136919975) is 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide is NC(=S)c1ccc(O)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide?
The InChIKey is BBDDWWNUZNDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNOS/c8-5-3(7(10)12)1-2-4(11)6(5)9/h1-2,11H,(H2,10,12).
What are the key properties of 2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide?
2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide has a molecular weight of 250.09 g/mol, XLogP of 1.93, 1 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-hydroxybenzenecarbothioamide is sourced from PubChem (CID 136919975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).