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

C21H21BrN4O4S3 — CID 4956064

IUPAC3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br
InChIInChI=1S/C21H21BrN4O4S3/c1-2-3-11-30-18-9-4-14(13-17(18)22)19(27)25-20(31)24-15-5-7-16(8-6-15)33(28,29)26-21-23-10-12-32-21/h4-10,12-13H,2-3,11H2,1H3,(H,23,26)(H2,24,25,27,31)
InChIKeyMKKSIGHUEUQVMA-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.01
Rot. Bonds9

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

3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4956064) has the molecular formula C21H21BrN4O4S3 and a molecular weight of 569.53 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4956064
Molecular FormulaC21H21BrN4O4S3
Molecular Weight569.53 g/mol
Exact Mass567.99
IUPAC Name3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br
InChIInChI=1S/C21H21BrN4O4S3/c1-2-3-11-30-18-9-4-14(13-17(18)22)19(27)25-20(31)24-15-5-7-16(8-6-15)33(28,29)26-21-23-10-12-32-21/h4-10,12-13H,2-3,11H2,1H3,(H,23,26)(H2,24,25,27,31)
InChIKeyMKKSIGHUEUQVMA-UHFFFAOYSA-N
XLogP5.01
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4942599
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4956064) is 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is MKKSIGHUEUQVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4S3/c1-2-3-11-30-18-9-4-14(13-17(18)22)19(27)25-20(31)24-15-5-7-16(8-6-15)33(28,29)26-21-23-10-12-32-21/h4-10,12-13H,2-3,11H2,1H3,(H,23,26)(H2,24,25,27,31).
What are the key properties of 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 569.53 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4956064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).