5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide

C12H9BrFN3O2S2 — CID 114614162

IUPAC5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2cc(Br)ccc2F)cn1
InChIInChI=1S/C12H9BrFN3O2S2/c13-7-1-3-9(14)11(5-7)17-21(18,19)8-2-4-10(12(15)20)16-6-8/h1-6,17H,(H2,15,20)
InChIKeyWPFRJOQNDBYWCV-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.42
Rot. Bonds4

About 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide

5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614162) has the molecular formula C12H9BrFN3O2S2 and a molecular weight of 390.26 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614162
Molecular FormulaC12H9BrFN3O2S2
Molecular Weight390.26 g/mol
Exact Mass388.93
IUPAC Name5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2cc(Br)ccc2F)cn1
InChIInChI=1S/C12H9BrFN3O2S2/c13-7-1-3-9(14)11(5-7)17-21(18,19)8-2-4-10(12(15)20)16-6-8/h1-6,17H,(H2,15,20)
InChIKeyWPFRJOQNDBYWCV-UHFFFAOYSA-N
XLogP2.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005
N-(5-bromo-2-fluorophenyl)-6-(methylamino)pyridine-3-sulfonamide
CID 62146982
N-(5-bromo-2-fluorophenyl)-2-hydrazinylpyrimidine-5-sulfonamide
CID 61328919
5-[(3-chloro-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614097
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
5-[(3-chloro-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613985
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613978
N-(4-bromo-2-fluorophenyl)-6-hydrazinylpyridine-3-sulfonamide
CID 28530143
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614024
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614162) is 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)Nc2cc(Br)ccc2F)cn1.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is WPFRJOQNDBYWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2S2/c13-7-1-3-9(14)11(5-7)17-21(18,19)8-2-4-10(12(15)20)16-6-8/h1-6,17H,(H2,15,20).
What are the key properties of 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 390.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).