2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide

C19H22BrN3O4S2 — CID 3346128

IUPAC2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O4S2/c1-3-23(4-2)29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-27-16-9-5-14(20)6-10-16/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,28)
InChIKeyHGILOCWWNLCQDI-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.37
Rot. Bonds8

About 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide (PubChem CID 3346128) has the molecular formula C19H22BrN3O4S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
PubChem CID3346128
Molecular FormulaC19H22BrN3O4S2
Molecular Weight500.44 g/mol
Exact Mass499.02
IUPAC Name2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O4S2/c1-3-23(4-2)29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-27-16-9-5-14(20)6-10-16/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,28)
InChIKeyHGILOCWWNLCQDI-UHFFFAOYSA-N
XLogP3.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635154
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
N-[4-(diethylsulfamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1013330
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634495
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide (CID 3346128) is 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The InChIKey is HGILOCWWNLCQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S2/c1-3-23(4-2)29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-27-16-9-5-14(20)6-10-16/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,28).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide has a molecular weight of 500.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3346128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).