2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

C21H20BrN5O4S2 — CID 3344248

IUPAC2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C21H20BrN5O4S2/c1-13-11-14(2)24-20(23-13)27-33(29,30)18-9-5-16(6-10-18)25-21(32)26-19(28)12-31-17-7-3-15(22)4-8-17/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,32)
InChIKeyZMCYWMSPDQHLDW-UHFFFAOYSA-N
MW550.46 g/mol
LogP3.55
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 3344248) has the molecular formula C21H20BrN5O4S2 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID3344248
Molecular FormulaC21H20BrN5O4S2
Molecular Weight550.46 g/mol
Exact Mass549.01
IUPAC Name2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C21H20BrN5O4S2/c1-13-11-14(2)24-20(23-13)27-33(29,30)18-9-5-16(6-10-18)25-21(32)26-19(28)12-31-17-7-3-15(22)4-8-17/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,32)
InChIKeyZMCYWMSPDQHLDW-UHFFFAOYSA-N
XLogP3.55
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-bromophenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 1013312
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 3346128
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 3344248) is 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is ZMCYWMSPDQHLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4S2/c1-13-11-14(2)24-20(23-13)27-33(29,30)18-9-5-16(6-10-18)25-21(32)26-19(28)12-31-17-7-3-15(22)4-8-17/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,32).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 550.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3344248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).