4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide

C11H10BrN3O2S3 — CID 106920069

IUPAC4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ncc(Br)s2)ccc1C(N)=S
InChIInChI=1S/C11H10BrN3O2S3/c1-6-4-7(2-3-8(6)10(13)18)20(16,17)15-11-14-5-9(12)19-11/h2-5H,1H3,(H2,13,18)(H,14,15)
InChIKeyAZBDTAUSVYSNDG-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.65
Rot. Bonds4

About 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106920069) has the molecular formula C11H10BrN3O2S3 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106920069
Molecular FormulaC11H10BrN3O2S3
Molecular Weight392.33 g/mol
Exact Mass390.91
IUPAC Name4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ncc(Br)s2)ccc1C(N)=S
InChIInChI=1S/C11H10BrN3O2S3/c1-6-4-7(2-3-8(6)10(13)18)20(16,17)15-11-14-5-9(12)19-11/h2-5H,1H3,(H2,13,18)(H,14,15)
InChIKeyAZBDTAUSVYSNDG-UHFFFAOYSA-N
XLogP2.65
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxybenzenesulfonamide
CID 60785748
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 29052014
3-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421295
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245
5-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 60784641
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-3-fluorobenzenesulfonamide
CID 107649952
N-(5-bromo-1,3-thiazol-2-yl)-2-hydrazinylpyridine-4-sulfonamide
CID 61004029
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60784344

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106920069) is 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2ncc(Br)s2)ccc1C(N)=S.
What is the InChIKey of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is AZBDTAUSVYSNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S3/c1-6-4-7(2-3-8(6)10(13)18)20(16,17)15-11-14-5-9(12)19-11/h2-5H,1H3,(H2,13,18)(H,14,15).
What are the key properties of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 392.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).