5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide

C12H10BrFN2O2S3 — CID 106272038

IUPAC5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H10BrFN2O2S3/c1-6-4-8(14)7(13)5-9(6)16-21(17,18)11-3-2-10(20-11)12(15)19/h2-5,16H,1H3,(H2,15,19)
InChIKeyQXBNNHLPPOHNEY-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.39
Rot. Bonds4

About 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide

5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide (PubChem CID 106272038) has the molecular formula C12H10BrFN2O2S3 and a molecular weight of 409.33 g/mol. Its IUPAC name is 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
PubChem CID106272038
Molecular FormulaC12H10BrFN2O2S3
Molecular Weight409.33 g/mol
Exact Mass407.91
IUPAC Name5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H10BrFN2O2S3/c1-6-4-8(14)7(13)5-9(6)16-21(17,18)11-3-2-10(20-11)12(15)19/h2-5,16H,1H3,(H2,15,19)
InChIKeyQXBNNHLPPOHNEY-UHFFFAOYSA-N
XLogP3.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.39
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-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106269968
5-[(3-bromo-4-fluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271772
5-[(4-bromo-2,6-difluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271389
5-[(3-bromo-4-pyridinyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271635
5-[(3-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270162
N-(4-bromo-2,5-difluorophenyl)-5-methylthiophene-2-sulfonamide
CID 103844041
N-(5-bromo-4-fluoro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 103223902
5-[(2-chlorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270086
2-amino-5-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
CID 107590884
2-amino-4-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
CID 107590903
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 107593575
5-[(3-chloro-5-fluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106272013

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide (CID 106272038) is 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide is Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The InChIKey is QXBNNHLPPOHNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S3/c1-6-4-8(14)7(13)5-9(6)16-21(17,18)11-3-2-10(20-11)12(15)19/h2-5,16H,1H3,(H2,15,19).
What are the key properties of 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide has a molecular weight of 409.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106272038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).