3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

C13H12BrN3O2S2 — CID 106596311

IUPAC3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2cccnc2C(N)=S)c(Br)c1
InChIInChI=1S/C13H12BrN3O2S2/c1-8-4-5-10(9(14)7-8)17-21(18,19)11-3-2-6-16-12(11)13(15)20/h2-7,17H,1H3,(H2,15,20)
InChIKeyRFJHKNDZTPTIEN-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.59
Rot. Bonds4

About 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596311) has the molecular formula C13H12BrN3O2S2 and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596311
Molecular FormulaC13H12BrN3O2S2
Molecular Weight386.30 g/mol
Exact Mass384.96
IUPAC Name3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2cccnc2C(N)=S)c(Br)c1
InChIInChI=1S/C13H12BrN3O2S2/c1-8-4-5-10(9(14)7-8)17-21(18,19)11-3-2-6-16-12(11)13(15)20/h2-7,17H,1H3,(H2,15,20)
InChIKeyRFJHKNDZTPTIEN-UHFFFAOYSA-N
XLogP2.59
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.59
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-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107600488
N-(2-bromo-4-methylphenyl)quinoline-8-sulfonamide
CID 4197183
N-(2-bromo-4-methylphenyl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62164065
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107626085
N-(2-bromo-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 60560655
3-[(2,5-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596322
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 106596311) is 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is Cc1ccc(NS(=O)(=O)c2cccnc2C(N)=S)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is RFJHKNDZTPTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S2/c1-8-4-5-10(9(14)7-8)17-21(18,19)11-3-2-6-16-12(11)13(15)20/h2-7,17H,1H3,(H2,15,20).
What are the key properties of 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 386.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).