N-(dibenzylcarbamothioyl)-3-nitrobenzamide

C22H19N3O3S — CID 2295529

IUPACN-(dibenzylcarbamothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S/c26-21(19-12-7-13-20(14-19)25(27)28)23-22(29)24(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,23,26,29)
InChIKeyHNEGMOAUMXLLNH-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.31
Rot. Bonds6

About N-(dibenzylcarbamothioyl)-3-nitrobenzamide

N-(dibenzylcarbamothioyl)-3-nitrobenzamide (PubChem CID 2295529) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(dibenzylcarbamothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(dibenzylcarbamothioyl)-3-nitrobenzamide
PubChem CID2295529
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-(dibenzylcarbamothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S/c26-21(19-12-7-13-20(14-19)25(27)28)23-22(29)24(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,23,26,29)
InChIKeyHNEGMOAUMXLLNH-UHFFFAOYSA-N
XLogP4.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223130
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
CID 1256159
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
CID 4233657
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
2-benzyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 27662653
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289

Frequently Asked Questions

What is the IUPAC name of N-(dibenzylcarbamothioyl)-3-nitrobenzamide?
The IUPAC name of N-(dibenzylcarbamothioyl)-3-nitrobenzamide (CID 2295529) is N-(dibenzylcarbamothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(dibenzylcarbamothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(dibenzylcarbamothioyl)-3-nitrobenzamide is O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(dibenzylcarbamothioyl)-3-nitrobenzamide?
The InChIKey is HNEGMOAUMXLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-21(19-12-7-13-20(14-19)25(27)28)23-22(29)24(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,23,26,29).
What are the key properties of N-(dibenzylcarbamothioyl)-3-nitrobenzamide?
N-(dibenzylcarbamothioyl)-3-nitrobenzamide has a molecular weight of 405.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibenzylcarbamothioyl)-3-nitrobenzamide is sourced from PubChem (CID 2295529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).