3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C18H15BrN4O3S3 — CID 3376197

IUPAC3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br
InChIInChI=1S/C18H15BrN4O3S3/c1-11-2-3-12(10-15(11)19)16(24)22-17(27)21-13-4-6-14(7-5-13)29(25,26)23-18-20-8-9-28-18/h2-10H,1H3,(H,20,23)(H2,21,22,24,27)
InChIKeyYOYMNBYPODCPHA-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.14
Rot. Bonds5

About 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 3376197) has the molecular formula C18H15BrN4O3S3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID3376197
Molecular FormulaC18H15BrN4O3S3
Molecular Weight511.45 g/mol
Exact Mass509.95
IUPAC Name3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br
InChIInChI=1S/C18H15BrN4O3S3/c1-11-2-3-12(10-15(11)19)16(24)22-17(27)21-13-4-6-14(7-5-13)29(25,26)23-18-20-8-9-28-18/h2-10H,1H3,(H,20,23)(H2,21,22,24,27)
InChIKeyYOYMNBYPODCPHA-UHFFFAOYSA-N
XLogP4.14
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
2-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]pyrazole-3-carboxamide
CID 25048191
3-chloro-4-(methanesulfonamido)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 30391286
4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 3474646
2-(4-methoxyphenyl)-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048712

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 3376197) is 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is YOYMNBYPODCPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S3/c1-11-2-3-12(10-15(11)19)16(24)22-17(27)21-13-4-6-14(7-5-13)29(25,26)23-18-20-8-9-28-18/h2-10H,1H3,(H,20,23)(H2,21,22,24,27).
What are the key properties of 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 511.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3376197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).