2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide

C20H16Br2N2O2S — CID 3357985

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C20H16Br2N2O2S/c1-12-9-14(21)10-16(22)19(12)26-11-18(25)24-20(27)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-10H,11H2,1H3,(H2,23,24,25,27)
InChIKeyWNXHTHDPBNQMCL-UHFFFAOYSA-N
MW508.24 g/mol
LogP5.57
Rot. Bonds4

About 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide (PubChem CID 3357985) has the molecular formula C20H16Br2N2O2S and a molecular weight of 508.24 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
PubChem CID3357985
Molecular FormulaC20H16Br2N2O2S
Molecular Weight508.24 g/mol
Exact Mass505.93
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C20H16Br2N2O2S/c1-12-9-14(21)10-16(22)19(12)26-11-18(25)24-20(27)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-10H,11H2,1H3,(H2,23,24,25,27)
InChIKeyWNXHTHDPBNQMCL-UHFFFAOYSA-N
XLogP5.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.24
LogP ≤ 55.57
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-dibromo-6-methylphenoxy)-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 3382314
2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 3362727
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 2229345
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
2-(4-bromo-2-methylphenoxy)-N-naphthalen-1-ylacetamide
CID 1328520
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide (CID 3357985) is 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide?
The InChIKey is WNXHTHDPBNQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2O2S/c1-12-9-14(21)10-16(22)19(12)26-11-18(25)24-20(27)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-10H,11H2,1H3,(H2,23,24,25,27).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide has a molecular weight of 508.24 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide is sourced from PubChem (CID 3357985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).