N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide

C23H19ClN4O4S — CID 4930929

IUPACN-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H19ClN4O4S/c1-27(23(33)26-21(29)16-11-12-18(24)20(13-16)28(31)32)19-10-6-5-9-17(19)22(30)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyNBALEDOWTCKEHG-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.33
Rot. Bonds6

About N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide

N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide (PubChem CID 4930929) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
PubChem CID4930929
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC NameN-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H19ClN4O4S/c1-27(23(33)26-21(29)16-11-12-18(24)20(13-16)28(31)32)19-10-6-5-9-17(19)22(30)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyNBALEDOWTCKEHG-UHFFFAOYSA-N
XLogP4.33
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.33
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]-4-chloro-N-methyl-3-nitrobenzamide
CID 4930847
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
4-chloro-N-methyl-3-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 4930557
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373

Frequently Asked Questions

What is the IUPAC name of N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide (CID 4930929) is N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide is CN(C(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide?
The InChIKey is NBALEDOWTCKEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-27(23(33)26-21(29)16-11-12-18(24)20(13-16)28(31)32)19-10-6-5-9-17(19)22(30)25-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,30)(H,26,29,33).
What are the key properties of N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide?
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide has a molecular weight of 482.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 4930929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).