N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide

C23H20N4O4S — CID 4930882

IUPACN-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-26(23(32)25-22(29)18-12-6-8-14-20(18)27(30)31)19-13-7-5-11-17(19)21(28)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,28)(H,25,29,32)
InChIKeyGCIQMMXIMFVGRS-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.68
Rot. Bonds6

About N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide

N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide (PubChem CID 4930882) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
PubChem CID4930882
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-26(23(32)25-22(29)18-12-6-8-14-20(18)27(30)31)19-13-7-5-11-17(19)21(28)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,28)(H,25,29,32)
InChIKeyGCIQMMXIMFVGRS-UHFFFAOYSA-N
XLogP3.68
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
CID 4930847
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4947172
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide (CID 4930882) is N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide is CN(C(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide?
The InChIKey is GCIQMMXIMFVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-26(23(32)25-22(29)18-12-6-8-14-20(18)27(30)31)19-13-7-5-11-17(19)21(28)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,28)(H,25,29,32).
What are the key properties of N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide?
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide is sourced from PubChem (CID 4930882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).