2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide

C17H16Br2N2O2S — CID 3313169

IUPAC2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H16Br2N2O2S/c1-10-5-11(2)7-13(6-10)20-17(24)21-16(22)9-23-15-4-3-12(18)8-14(15)19/h3-8H,9H2,1-2H3,(H2,20,21,22,24)
InChIKeyXVYLIRCTECDKJI-UHFFFAOYSA-N
MW472.20 g/mol
LogP4.72
Rot. Bonds4

About 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide (PubChem CID 3313169) has the molecular formula C17H16Br2N2O2S and a molecular weight of 472.20 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
PubChem CID3313169
Molecular FormulaC17H16Br2N2O2S
Molecular Weight472.20 g/mol
Exact Mass469.93
IUPAC Name2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H16Br2N2O2S/c1-10-5-11(2)7-13(6-10)20-17(24)21-16(22)9-23-15-4-3-12(18)8-14(15)19/h3-8H,9H2,1-2H3,(H2,20,21,22,24)
InChIKeyXVYLIRCTECDKJI-UHFFFAOYSA-N
XLogP4.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 3313302
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
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-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 5117263
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide (CID 3313169) is 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide is Cc1cc(C)cc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)c1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide?
The InChIKey is XVYLIRCTECDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O2S/c1-10-5-11(2)7-13(6-10)20-17(24)21-16(22)9-23-15-4-3-12(18)8-14(15)19/h3-8H,9H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide has a molecular weight of 472.20 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3313169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).