3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C26H28BrN3O3S2 — CID 5120786

IUPAC3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)c1
InChIInChI=1S/C26H28BrN3O3S2/c1-16-12-17(2)14-20(13-16)30-35(32,33)21-9-7-19(8-10-21)28-25(34)29-24(31)18-6-11-22(23(27)15-18)26(3,4)5/h6-15,30H,1-5H3,(H2,28,29,31,34)
InChIKeyZDTDLUSRORAFJF-UHFFFAOYSA-N
MW574.57 g/mol
LogP6.29
Rot. Bonds5

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

3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 5120786) has the molecular formula C26H28BrN3O3S2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID5120786
Molecular FormulaC26H28BrN3O3S2
Molecular Weight574.57 g/mol
Exact Mass573.08
IUPAC Name3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)c1
InChIInChI=1S/C26H28BrN3O3S2/c1-16-12-17(2)14-20(13-16)30-35(32,33)21-9-7-19(8-10-21)28-25(34)29-24(31)18-6-11-22(23(27)15-18)26(3,4)5/h6-15,30H,1-5H3,(H2,28,29,31,34)
InChIKeyZDTDLUSRORAFJF-UHFFFAOYSA-N
XLogP6.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 56.29
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-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3319979
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 5120244
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 5120786) is 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)c1.
What is the InChIKey of 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is ZDTDLUSRORAFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3S2/c1-16-12-17(2)14-20(13-16)30-35(32,33)21-9-7-19(8-10-21)28-25(34)29-24(31)18-6-11-22(23(27)15-18)26(3,4)5/h6-15,30H,1-5H3,(H2,28,29,31,34).
What are the key properties of 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 574.57 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5120786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).