2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide

C19H21BrN2O2S — CID 1015267

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1
InChIInChI=1S/C19H21BrN2O2S/c1-4-14-6-8-17(15(20)10-14)24-11-18(23)22-19(25)21-16-7-5-12(2)9-13(16)3/h5-10H,4,11H2,1-3H3,(H2,21,22,23,25)
InChIKeyZLLYDCCBOVQMFM-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.52
Rot. Bonds5

About 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide

2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide (PubChem CID 1015267) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
PubChem CID1015267
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1
InChIInChI=1S/C19H21BrN2O2S/c1-4-14-6-8-17(15(20)10-14)24-11-18(23)22-19(25)21-16-7-5-12(2)9-13(16)3/h5-10H,4,11H2,1-3H3,(H2,21,22,23,25)
InChIKeyZLLYDCCBOVQMFM-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide (CID 1015267) is 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide is CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide?
The InChIKey is ZLLYDCCBOVQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-4-14-6-8-17(15(20)10-14)24-11-18(23)22-19(25)21-16-7-5-12(2)9-13(16)3/h5-10H,4,11H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide has a molecular weight of 421.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 1015267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).