3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide

C23H22BrN3O3S2 — CID 3376202

IUPAC3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)c1
InChIInChI=1S/C23H22BrN3O3S2/c1-14-10-15(2)12-19(11-14)27-32(29,30)20-8-6-18(7-9-20)25-23(31)26-22(28)17-5-4-16(3)21(24)13-17/h4-13,27H,1-3H3,(H2,25,26,28,31)
InChIKeyQXDURGLMXQTUJK-UHFFFAOYSA-N
MW532.49 g/mol
LogP5.30
Rot. Bonds5

About 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 3376202) has the molecular formula C23H22BrN3O3S2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID3376202
Molecular FormulaC23H22BrN3O3S2
Molecular Weight532.49 g/mol
Exact Mass531.03
IUPAC Name3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)c1
InChIInChI=1S/C23H22BrN3O3S2/c1-14-10-15(2)12-19(11-14)27-32(29,30)20-8-6-18(7-9-20)25-23(31)26-22(28)17-5-4-16(3)21(24)13-17/h4-13,27H,1-3H3,(H2,25,26,28,31)
InChIKeyQXDURGLMXQTUJK-UHFFFAOYSA-N
XLogP5.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
3-bromo-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 2210829
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
3-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5095159
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide (CID 3376202) is 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)c1.
What is the InChIKey of 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is QXDURGLMXQTUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S2/c1-14-10-15(2)12-19(11-14)27-32(29,30)20-8-6-18(7-9-20)25-23(31)26-22(28)17-5-4-16(3)21(24)13-17/h4-13,27H,1-3H3,(H2,25,26,28,31).
What are the key properties of 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 532.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3376202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).