N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

C24H22ClN3O2S — CID 28639103

IUPACN-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H22ClN3O2S/c25-21-12-5-4-9-18(21)13-14-22(29)28-24(31)27-20-11-6-10-19(15-20)23(30)26-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,26,30)(H2,27,28,29,31)
InChIKeyBIOYMOZQASASJF-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.72
Rot. Bonds7

About N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (PubChem CID 28639103) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
PubChem CID28639103
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H22ClN3O2S/c25-21-12-5-4-9-18(21)13-14-22(29)28-24(31)27-20-11-6-10-19(15-20)23(30)26-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,26,30)(H2,27,28,29,31)
InChIKeyBIOYMOZQASASJF-UHFFFAOYSA-N
XLogP4.72
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The IUPAC name of N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (CID 28639103) is N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is O=C(CCc1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The InChIKey is BIOYMOZQASASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c25-21-12-5-4-9-18(21)13-14-22(29)28-24(31)27-20-11-6-10-19(15-20)23(30)26-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide has a molecular weight of 451.98 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is sourced from PubChem (CID 28639103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).