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

C16H16BrN3O4S2 — CID 3378855

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C16H16BrN3O4S2/c1-10-8-12(4-7-14(10)17)24-9-15(21)20-16(25)19-11-2-5-13(6-3-11)26(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)(H2,19,20,21,25)
InChIKeyVIJKQLSNBAMDGY-UHFFFAOYSA-N
MW458.36 g/mol
LogP2.30
Rot. Bonds5

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

2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide (PubChem CID 3378855) has the molecular formula C16H16BrN3O4S2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
PubChem CID3378855
Molecular FormulaC16H16BrN3O4S2
Molecular Weight458.36 g/mol
Exact Mass456.98
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C16H16BrN3O4S2/c1-10-8-12(4-7-14(10)17)24-9-15(21)20-16(25)19-11-2-5-13(6-3-11)26(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)(H2,19,20,21,25)
InChIKeyVIJKQLSNBAMDGY-UHFFFAOYSA-N
XLogP2.30
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
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-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide (CID 3378855) is 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide?
The InChIKey is VIJKQLSNBAMDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4S2/c1-10-8-12(4-7-14(10)17)24-9-15(21)20-16(25)19-11-2-5-13(6-3-11)26(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)(H2,19,20,21,25).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide has a molecular weight of 458.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3378855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).