N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide

C15H12N4O5S — CID 3138342

IUPACN-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O5S/c20-12-4-2-1-3-11(12)14(22)17-18-15(25)16-13(21)9-5-7-10(8-6-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)
InChIKeyYYIYTIGNCRBUBX-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.25
Rot. Bonds3

About N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide

N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 3138342) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
PubChem CID3138342
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC NameN-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O5S/c20-12-4-2-1-3-11(12)14(22)17-18-15(25)16-13(21)9-5-7-10(8-6-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)
InChIKeyYYIYTIGNCRBUBX-UHFFFAOYSA-N
XLogP1.25
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide (CID 3138342) is N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is YYIYTIGNCRBUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c20-12-4-2-1-3-11(12)14(22)17-18-15(25)16-13(21)9-5-7-10(8-6-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25).
What are the key properties of N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 360.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3138342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).