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

C11H10BrN3O2S3 — CID 106997793

IUPAC4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ncc(Br)s1
InChIInChI=1S/C11H10BrN3O2S3/c1-6-4-7(10(13)18)2-3-8(6)20(16,17)15-11-14-5-9(12)19-11/h2-5H,1H3,(H2,13,18)(H,14,15)
InChIKeyWFPYUQJIZJTZRH-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.65
Rot. Bonds4

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

4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106997793) 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]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106997793
Molecular FormulaC11H10BrN3O2S3
Molecular Weight392.33 g/mol
Exact Mass390.91
IUPAC Name4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ncc(Br)s1
InChIInChI=1S/C11H10BrN3O2S3/c1-6-4-7(10(13)18)2-3-8(6)20(16,17)15-11-14-5-9(12)19-11/h2-5H,1H3,(H2,13,18)(H,14,15)
InChIKeyWFPYUQJIZJTZRH-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]-2-methylbenzenecarbothioamide
CID 106920069
3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
CID 106998596
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
CID 106997501
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 29052014
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998093
3-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421295
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
6-amino-N-(5-bromo-1,3-thiazol-2-yl)-2,3-dimethylbenzenesulfonamide
CID 60785111
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]acetate
CID 61457278
6-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]pyridine-3-carboxylic acid
CID 63874506

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide (CID 106997793) is 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ncc(Br)s1.
What is the InChIKey of 4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is WFPYUQJIZJTZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S3/c1-6-4-7(10(13)18)2-3-8(6)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]-3-methylbenzenecarbothioamide?
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-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]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).