5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

C23H21BrN2O3S — CID 17353316

IUPAC5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-2-28-21-13-8-17(24)14-20(21)22(27)26-23(30)25-18-9-11-19(12-10-18)29-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30)
InChIKeyLBWZRUUIINYLEL-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.55
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17353316) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17353316
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-2-28-21-13-8-17(24)14-20(21)22(27)26-23(30)25-18-9-11-19(12-10-18)29-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30)
InChIKeyLBWZRUUIINYLEL-UHFFFAOYSA-N
XLogP5.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-(4-phenylmethoxyphenyl)-2-propoxybenzamide
CID 17351533
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17353316) is 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is LBWZRUUIINYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-2-28-21-13-8-17(24)14-20(21)22(27)26-23(30)25-18-9-11-19(12-10-18)29-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30).
What are the key properties of 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 485.40 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17353316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).