N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

C25H24BrN3O3S — CID 43887166

IUPACN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H24BrN3O3S/c1-2-13-32-22-12-11-19(26)15-21(22)24(31)29-25(33)28-20-10-6-9-18(14-20)23(30)27-16-17-7-4-3-5-8-17/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyNLYHEWQFKWSDKP-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.29
Rot. Bonds8

About N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (PubChem CID 43887166) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
PubChem CID43887166
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H24BrN3O3S/c1-2-13-32-22-12-11-19(26)15-21(22)24(31)29-25(33)28-20-10-6-9-18(14-20)23(30)27-16-17-7-4-3-5-8-17/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyNLYHEWQFKWSDKP-UHFFFAOYSA-N
XLogP5.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.29
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-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
N-[3-(benzylcarbamoyl)phenyl]-2-propoxybenzamide
CID 28638895
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (CID 43887166) is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.
What is the SMILES notation for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The canonical SMILES for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The InChIKey is NLYHEWQFKWSDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-2-13-32-22-12-11-19(26)15-21(22)24(31)29-25(33)28-20-10-6-9-18(14-20)23(30)27-16-17-7-4-3-5-8-17/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide has a molecular weight of 526.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is sourced from PubChem (CID 43887166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).