N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C26H27N3O3S — CID 28640122

IUPACN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-18(2)17-32-23-11-7-6-10-22(23)25(31)29-26(33)28-21-14-12-20(13-15-21)24(30)27-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyIXYKOZDWAMRSSQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.78
Rot. Bonds8

About N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 28640122) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID28640122
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-18(2)17-32-23-11-7-6-10-22(23)25(31)29-26(33)28-21-14-12-20(13-15-21)24(30)27-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyIXYKOZDWAMRSSQ-UHFFFAOYSA-N
XLogP4.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.78
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

N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17218473
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[4-(methylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28642656
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 28640122) is N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is IXYKOZDWAMRSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18(2)17-32-23-11-7-6-10-22(23)25(31)29-26(33)28-21-14-12-20(13-15-21)24(30)27-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 461.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 28640122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).