2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H11N3O5S — CID 4507533

IUPAC2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5S/c19-13(9-5-7-10(8-6-9)18(22)23)17-15(24)16-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24)
InChIKeyXSNGOJRLIFMUAS-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.42
Rot. Bonds4

About 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid

2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4507533) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4507533
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5S/c19-13(9-5-7-10(8-6-9)18(22)23)17-15(24)16-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24)
InChIKeyXSNGOJRLIFMUAS-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

N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 4939105
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4507533) is 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is XSNGOJRLIFMUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-13(9-5-7-10(8-6-9)18(22)23)17-15(24)16-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,24).
What are the key properties of 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid?
2-[(4-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 2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).