3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H11N3O5S — CID 4504875

IUPAC3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11N3O5S/c19-13(9-3-2-6-12(8-9)18(22)23)17-15(24)16-11-5-1-4-10(7-11)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24)
InChIKeySGMQFXWGJQUBNL-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.42
Rot. Bonds4

About 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid

3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4504875) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4504875
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11N3O5S/c19-13(9-3-2-6-12(8-9)18(22)23)17-15(24)16-11-5-1-4-10(7-11)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24)
InChIKeySGMQFXWGJQUBNL-UHFFFAOYSA-N
XLogP2.42
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.42
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

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223130
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4504875) is 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is SGMQFXWGJQUBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-13(9-3-2-6-12(8-9)18(22)23)17-15(24)16-11-5-1-4-10(7-11)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24).
What are the key properties of 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 345.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4504875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).