2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide

C16H14Br2N2O3S — CID 3313302

IUPAC2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1
InChIInChI=1S/C16H14Br2N2O3S/c1-9-2-4-13(21)12(6-9)19-16(24)20-15(22)8-23-14-5-3-10(17)7-11(14)18/h2-7,21H,8H2,1H3,(H2,19,20,22,24)
InChIKeyGGRGYJURZVNQDM-UHFFFAOYSA-N
MW474.17 g/mol
LogP4.12
Rot. Bonds4

About 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide (PubChem CID 3313302) has the molecular formula C16H14Br2N2O3S and a molecular weight of 474.17 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
PubChem CID3313302
Molecular FormulaC16H14Br2N2O3S
Molecular Weight474.17 g/mol
Exact Mass471.91
IUPAC Name2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1
InChIInChI=1S/C16H14Br2N2O3S/c1-9-2-4-13(21)12(6-9)19-16(24)20-15(22)8-23-14-5-3-10(17)7-11(14)18/h2-7,21H,8H2,1H3,(H2,19,20,22,24)
InChIKeyGGRGYJURZVNQDM-UHFFFAOYSA-N
XLogP4.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.17
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 5117263
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(2,4-dibromophenoxy)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2632532
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide (CID 3313302) is 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide is Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The InChIKey is GGRGYJURZVNQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O3S/c1-9-2-4-13(21)12(6-9)19-16(24)20-15(22)8-23-14-5-3-10(17)7-11(14)18/h2-7,21H,8H2,1H3,(H2,19,20,22,24).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide has a molecular weight of 474.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3313302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).