N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide

C15H12N4O4S — CID 3132893

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

About N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide

N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3132893) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID3132893
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H12N4O4S/c20-13(10-6-2-1-3-7-10)16-15(24)18-17-14(21)11-8-4-5-9-12(11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)
InChIKeyXLBIHCODXKBIDK-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 3132893) is N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XLBIHCODXKBIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-13(10-6-2-1-3-7-10)16-15(24)18-17-14(21)11-8-4-5-9-12(11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24).
What are the key properties of N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
N-[[(2-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-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3132893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).