2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H10ClN3O5S — CID 4506896

IUPAC2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O5S/c16-12-5-4-9(7-11(12)14(21)22)17-15(25)18-13(20)8-2-1-3-10(6-8)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyJUXLCJVNNNNWHG-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid

2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4506896) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4506896
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O5S/c16-12-5-4-9(7-11(12)14(21)22)17-15(25)18-13(20)8-2-1-3-10(6-8)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyJUXLCJVNNNNWHG-UHFFFAOYSA-N
XLogP3.07
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 53.07
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 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid 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

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-(3-benzamido-4-chlorophenyl)-3-nitrobenzamide
CID 4620848
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4506896) is 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is JUXLCJVNNNNWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c16-12-5-4-9(7-11(12)14(21)22)17-15(25)18-13(20)8-2-1-3-10(6-8)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25).
What are the key properties of 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid?
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 379.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).