5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C24H22BrN3O3S — CID 28642968

IUPAC5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-26-22(29)17-7-10-19(11-8-17)27-24(32)28-23(30)20-15-18(25)9-12-21(20)31-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyUZRBUCJRQGVIGE-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.56
Rot. Bonds7

About 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 28642968) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID28642968
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-26-22(29)17-7-10-19(11-8-17)27-24(32)28-23(30)20-15-18(25)9-12-21(20)31-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyUZRBUCJRQGVIGE-UHFFFAOYSA-N
XLogP4.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 28642968) is 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CNC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is UZRBUCJRQGVIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-26-22(29)17-7-10-19(11-8-17)27-24(32)28-23(30)20-15-18(25)9-12-21(20)31-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 512.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 28642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).