N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C15H12N4O4S — CID 3132894

IUPACN-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c20-13(10-5-2-1-3-6-10)16-15(24)18-17-14(21)11-7-4-8-12(9-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)
InChIKeyUCGRCMUZDPSAQZ-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.54
Rot. Bonds3

About N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3132894) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID3132894
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4S/c20-13(10-5-2-1-3-6-10)16-15(24)18-17-14(21)11-7-4-8-12(9-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)
InChIKeyUCGRCMUZDPSAQZ-UHFFFAOYSA-N
XLogP1.54
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.54
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'}

Analyze N-[[(3-nitrobenzoyl)amino]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

1-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
4-Methyl-N-[N'-(3-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3138334
1-Benzyl-3-[(3-nitrobenzoyl)amino]thiourea
CID 3135471
N1-(3-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3792871
3-Nitrobenzoic acid 2-[[(4-fluorophenyl)amino]thioxomethyl]hydrazide
CID 4554856
4-Bromo-N-[N'-(4-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3132901
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3132893
4-Bromo-N-[N'-(3-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3132900
2-Nitro-N-[(phenylcarbamothioyl)amino]benzamide
CID 3135077
N-[N'-(4-Nitro-benzoyl)-hydrazinocarbothioyl]-propionamide
CID 3138324
N-[N'-(4-Nitro-benzoyl)-hydrazinocarbothioyl]-butyramide
CID 3138331

Frequently Asked Questions

What is the IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 3132894) is N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is UCGRCMUZDPSAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-13(10-5-2-1-3-6-10)16-15(24)18-17-14(21)11-7-4-8-12(9-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24).
What are the key properties of N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 344.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3132894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).