3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide

C21H20BrN5O3S2 — CID 3374660

IUPAC3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)n1
InChIInChI=1S/C21H20BrN5O3S2/c1-12-4-5-15(11-18(12)22)19(28)26-21(31)25-16-6-8-17(9-7-16)32(29,30)27-20-23-13(2)10-14(3)24-20/h4-11H,1-3H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyJSHMLIJYTKFBSM-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.09
Rot. Bonds5

About 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 3374660) has the molecular formula C21H20BrN5O3S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID3374660
Molecular FormulaC21H20BrN5O3S2
Molecular Weight534.46 g/mol
Exact Mass533.02
IUPAC Name3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)n1
InChIInChI=1S/C21H20BrN5O3S2/c1-12-4-5-15(11-18(12)22)19(28)26-21(31)25-16-6-8-17(9-7-16)32(29,30)27-20-23-13(2)10-14(3)24-20/h4-11H,1-3H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyJSHMLIJYTKFBSM-UHFFFAOYSA-N
XLogP4.09
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.09
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-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
CID 89096301
CID 89096301
3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 89096264
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
CID 89096482
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide (CID 3374660) is 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C)c(Br)c3)cc2)n1.
What is the InChIKey of 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is JSHMLIJYTKFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S2/c1-12-4-5-15(11-18(12)22)19(28)26-21(31)25-16-6-8-17(9-7-16)32(29,30)27-20-23-13(2)10-14(3)24-20/h4-11H,1-3H3,(H,23,24,27)(H2,25,26,28,31).
What are the key properties of 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 534.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).