N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide

C18H18BrN3O5S2 — CID 3383246

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H18BrN3O5S2/c1-11-9-14(5-8-16(11)19)27-10-17(24)21-18(28)20-13-3-6-15(7-4-13)29(25,26)22-12(2)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24,28)
InChIKeyMQCSSSCDDOTXCY-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.47
Rot. Bonds6

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide (PubChem CID 3383246) has the molecular formula C18H18BrN3O5S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
PubChem CID3383246
Molecular FormulaC18H18BrN3O5S2
Molecular Weight500.40 g/mol
Exact Mass498.99
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H18BrN3O5S2/c1-11-9-14(5-8-16(11)19)27-10-17(24)21-18(28)20-13-3-6-15(7-4-13)29(25,26)22-12(2)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24,28)
InChIKeyMQCSSSCDDOTXCY-UHFFFAOYSA-N
XLogP2.47
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.47
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

2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383248
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117753
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3299373
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide (CID 3383246) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide is CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide?
The InChIKey is MQCSSSCDDOTXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S2/c1-11-9-14(5-8-16(11)19)27-10-17(24)21-18(28)20-13-3-6-15(7-4-13)29(25,26)22-12(2)23/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24,28).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide has a molecular weight of 500.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide is sourced from PubChem (CID 3383246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).