5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

C22H17BrCl2N2O2S — CID 17046675

IUPAC5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C22H17BrCl2N2O2S/c23-15-9-10-19(29-12-11-14-5-2-1-3-6-14)16(13-15)21(28)27-22(30)26-18-8-4-7-17(24)20(18)25/h1-10,13H,11-12H2,(H2,26,27,28,30)
InChIKeyLYFHAMFKIFFYAO-UHFFFAOYSA-N
MW524.27 g/mol
LogP6.50
Rot. Bonds6

About 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046675) has the molecular formula C22H17BrCl2N2O2S and a molecular weight of 524.27 g/mol. Its IUPAC name is 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046675
Molecular FormulaC22H17BrCl2N2O2S
Molecular Weight524.27 g/mol
Exact Mass521.96
IUPAC Name5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C22H17BrCl2N2O2S/c23-15-9-10-19(29-12-11-14-5-2-1-3-6-14)16(13-15)21(28)27-22(30)26-18-8-4-7-17(24)20(18)25/h1-10,13H,11-12H2,(H2,26,27,28,30)
InChIKeyLYFHAMFKIFFYAO-UHFFFAOYSA-N
XLogP6.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.27
LogP ≤ 56.50
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

5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
5-bromo-2-(2-phenylethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17046139
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046802

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046675) is 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is LYFHAMFKIFFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O2S/c23-15-9-10-19(29-12-11-14-5-2-1-3-6-14)16(13-15)21(28)27-22(30)26-18-8-4-7-17(24)20(18)25/h1-10,13H,11-12H2,(H2,26,27,28,30).
What are the key properties of 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 524.27 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).