5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C20H17BrClN5O3S2 — CID 43914471

IUPAC5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)n1
InChIInChI=1S/C20H17BrClN5O3S2/c1-11-9-12(2)24-19(23-11)27-32(29,30)15-6-4-14(5-7-15)25-20(31)26-18(28)16-10-13(21)3-8-17(16)22/h3-10H,1-2H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyUZHWWPWTMXKKIJ-UHFFFAOYSA-N
MW554.88 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 43914471) has the molecular formula C20H17BrClN5O3S2 and a molecular weight of 554.88 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID43914471
Molecular FormulaC20H17BrClN5O3S2
Molecular Weight554.88 g/mol
Exact Mass552.96
IUPAC Name5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)n1
InChIInChI=1S/C20H17BrClN5O3S2/c1-11-9-12(2)24-19(23-11)27-32(29,30)15-6-4-14(5-7-15)25-20(31)26-18(28)16-10-13(21)3-8-17(16)22/h3-10H,1-2H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyUZHWWPWTMXKKIJ-UHFFFAOYSA-N
XLogP4.44
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.88
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
CID 89096337
3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 89096264
2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide
CID 43914888
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 43914471) is 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)n1.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is UZHWWPWTMXKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O3S2/c1-11-9-12(2)24-19(23-11)27-32(29,30)15-6-4-14(5-7-15)25-20(31)26-18(28)16-10-13(21)3-8-17(16)22/h3-10H,1-2H3,(H,23,24,27)(H2,25,26,28,31).
What are the key properties of 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 554.88 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43914471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).