N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide

C24H22ClN3O2S — CID 4937030

IUPACN-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
SMILESCN(C(=S)NC(=O)Cc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c1-28(24(31)27-22(29)15-17-11-13-19(25)14-12-17)21-10-6-5-9-20(21)23(30)26-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyFPLLCMJJZZKQHW-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.35
Rot. Bonds6

About N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide

N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide (PubChem CID 4937030) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
PubChem CID4937030
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
SMILESCN(C(=S)NC(=O)Cc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c1-28(24(31)27-22(29)15-17-11-13-19(25)14-12-17)21-10-6-5-9-20(21)23(30)26-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyFPLLCMJJZZKQHW-UHFFFAOYSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4947172
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594
N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
CID 4930847
2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
CID 4947360
N-[(4-chlorophenyl)methyl]-2-(2-cyanophenyl)benzamide
CID 27843819
N-benzyl-2-[(2-butoxybenzoyl)-methylamino]benzamide
CID 4941063
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide (CID 4937030) is N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide is CN(C(=S)NC(=O)Cc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide?
The InChIKey is FPLLCMJJZZKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-28(24(31)27-22(29)15-17-11-13-19(25)14-12-17)21-10-6-5-9-20(21)23(30)26-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29,31).
What are the key properties of N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide?
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide has a molecular weight of 451.98 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide is sourced from PubChem (CID 4937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).