3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide

C25H24BrN3O4S — CID 17231683

IUPAC3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O4S/c1-2-13-32-22-12-11-17(14-21(22)26)24(31)29-25(34)28-19-8-6-7-18(15-19)27-23(30)16-33-20-9-4-3-5-10-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyCGPBVECUGHSCDI-UHFFFAOYSA-N
MW542.46 g/mol
LogP5.38
Rot. Bonds9

About 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17231683) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17231683
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O4S/c1-2-13-32-22-12-11-17(14-21(22)26)24(31)29-25(34)28-19-8-6-7-18(15-19)27-23(30)16-33-20-9-4-3-5-10-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyCGPBVECUGHSCDI-UHFFFAOYSA-N
XLogP5.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231611
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide (CID 17231683) is 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is CGPBVECUGHSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-2-13-32-22-12-11-17(14-21(22)26)24(31)29-25(34)28-19-8-6-7-18(15-19)27-23(30)16-33-20-9-4-3-5-10-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 542.46 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17231683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).