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

C12H11BrN2O2S3 — CID 106269968

IUPAC5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H11BrN2O2S3/c1-7-6-8(13)2-3-9(7)15-20(16,17)11-5-4-10(19-11)12(14)18/h2-6,15H,1H3,(H2,14,18)
InChIKeyRSMOLHQGSQJSNV-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.25
Rot. Bonds4

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

5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide (PubChem CID 106269968) has the molecular formula C12H11BrN2O2S3 and a molecular weight of 391.34 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
PubChem CID106269968
Molecular FormulaC12H11BrN2O2S3
Molecular Weight391.34 g/mol
Exact Mass389.92
IUPAC Name5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H11BrN2O2S3/c1-7-6-8(13)2-3-9(7)15-20(16,17)11-5-4-10(19-11)12(14)18/h2-6,15H,1H3,(H2,14,18)
InChIKeyRSMOLHQGSQJSNV-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.25
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-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106272038
5-[(4-bromo-2,6-difluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271389
5-[(3-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270162
5-[(3-bromo-4-pyridinyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271635
5-[(4-chloro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61026864
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
5-[(2-chlorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270086
5-[(3-bromo-4-fluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271772
5-(phenylsulfamoyl)thiophene-2-carbothioamide
CID 114166525
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carbothioamide
CID 106270396
5-(pyridin-4-ylsulfamoyl)thiophene-2-carbothioamide
CID 106270146
5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide (CID 106269968) is 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide is Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
The InChIKey is RSMOLHQGSQJSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S3/c1-7-6-8(13)2-3-9(7)15-20(16,17)11-5-4-10(19-11)12(14)18/h2-6,15H,1H3,(H2,14,18).
What are the key properties of 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide?
5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide has a molecular weight of 391.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylphenyl)sulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106269968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).