N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide

C21H16N4O4S — CID 1338490

IUPACN-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4S/c26-19(14-6-2-1-3-7-14)22-16-9-5-10-17(13-16)23-21(30)24-20(27)15-8-4-11-18(12-15)25(28)29/h1-13H,(H,22,26)(H2,23,24,27,30)
InChIKeyDECWXYLFHMBUJC-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.97
Rot. Bonds5

About N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide

N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1338490) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1338490
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4S/c26-19(14-6-2-1-3-7-14)22-16-9-5-10-17(13-16)23-21(30)24-20(27)15-8-4-11-18(12-15)25(28)29/h1-13H,(H,22,26)(H2,23,24,27,30)
InChIKeyDECWXYLFHMBUJC-UHFFFAOYSA-N
XLogP3.97
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
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-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
4-Nitro-N-(3-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 5022541
Benzamide, N,N'-(1,3-phenylenebis(iminocarbonothioyl))bis-
CID 3033268
N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 968985
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
CID 708498
Urea, 1,1'-(p-phenylene)bis(3-benzoyl-2-thio-
CID 3034488
n-(3-Acetamidophenyl)-4-methyl-3-nitrobenzamide
CID 711304
4-methyl-N-{[3-(propanoylamino)phenyl]carbamothioyl}benzamide
CID 801909
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 801962
2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide
CID 834928

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide (CID 1338490) is N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is DECWXYLFHMBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-19(14-6-2-1-3-7-14)22-16-9-5-10-17(13-16)23-21(30)24-20(27)15-8-4-11-18(12-15)25(28)29/h1-13H,(H,22,26)(H2,23,24,27,30).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide?
N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 420.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1338490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).