3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide

C12H9Br2N3O2S2 — CID 107600488

IUPAC3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H9Br2N3O2S2/c13-7-3-1-4-8(14)10(7)17-21(18,19)9-5-2-6-16-11(9)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyBYPFASNEYBODGH-UHFFFAOYSA-N
MW451.17 g/mol
LogP3.04
Rot. Bonds4

About 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide

3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 107600488) has the molecular formula C12H9Br2N3O2S2 and a molecular weight of 451.17 g/mol. Its IUPAC name is 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID107600488
Molecular FormulaC12H9Br2N3O2S2
Molecular Weight451.17 g/mol
Exact Mass448.85
IUPAC Name3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H9Br2N3O2S2/c13-7-3-1-4-8(14)10(7)17-21(18,19)9-5-2-6-16-11(9)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyBYPFASNEYBODGH-UHFFFAOYSA-N
XLogP3.04
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.17
LogP ≤ 53.04
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

3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596311
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
3-(pyridin-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596301
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
3-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596336
2-bromo-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107602704
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-[(2-methylcyclopentyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597307

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide (CID 107600488) is 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is BYPFASNEYBODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2S2/c13-7-3-1-4-8(14)10(7)17-21(18,19)9-5-2-6-16-11(9)12(15)20/h1-6,17H,(H2,15,20).
What are the key properties of 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 451.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 107600488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).