3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide

C22H16N6O6S2 — CID 15530441

IUPAC3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O6S2/c29-19(13-3-1-5-17(11-13)27(31)32)25-21(35)23-15-7-9-16(10-8-15)24-22(36)26-20(30)14-4-2-6-18(12-14)28(33)34/h1-12H,(H2,23,25,29,35)(H2,24,26,30,36)
InChIKeyKOZBDBDIQBCCSR-UHFFFAOYSA-N
MW524.54 g/mol
LogP3.76
Rot. Bonds6

About 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide (PubChem CID 15530441) has the molecular formula C22H16N6O6S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
PubChem CID15530441
Molecular FormulaC22H16N6O6S2
Molecular Weight524.54 g/mol
Exact Mass524.06
IUPAC Name3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O6S2/c29-19(13-3-1-5-17(11-13)27(31)32)25-21(35)23-15-7-9-16(10-8-15)24-22(36)26-20(30)14-4-2-6-18(12-14)28(33)34/h1-12H,(H2,23,25,29,35)(H2,24,26,30,36)
InChIKeyKOZBDBDIQBCCSR-UHFFFAOYSA-N
XLogP3.76
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide (CID 15530441) is 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide?
The InChIKey is KOZBDBDIQBCCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O6S2/c29-19(13-3-1-5-17(11-13)27(31)32)25-21(35)23-15-7-9-16(10-8-15)24-22(36)26-20(30)14-4-2-6-18(12-14)28(33)34/h1-12H,(H2,23,25,29,35)(H2,24,26,30,36).
What are the key properties of 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide?
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide has a molecular weight of 524.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 15530441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).