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

C24H22BrN3O3S — CID 17190001

IUPACN-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O3S/c1-16(29)26-19-8-5-9-20(15-19)27-24(32)28-23(30)21-14-18(25)10-11-22(21)31-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyPMEYPXSRAPOJLR-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.16
Rot. Bonds7

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

N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide (PubChem CID 17190001) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
PubChem CID17190001
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC NameN-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O3S/c1-16(29)26-19-8-5-9-20(15-19)27-24(32)28-23(30)21-14-18(25)10-11-22(21)31-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyPMEYPXSRAPOJLR-UHFFFAOYSA-N
XLogP5.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.16
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-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
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
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046675
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide (CID 17190001) is N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide is CC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The InChIKey is PMEYPXSRAPOJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-16(29)26-19-8-5-9-20(15-19)27-24(32)28-23(30)21-14-18(25)10-11-22(21)31-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide?
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide has a molecular weight of 512.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17190001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).