4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H10ClN3O5S — CID 4505821

IUPAC4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H10ClN3O5S/c16-12-6-5-10(19(23)24)7-11(12)13(20)18-15(25)17-9-3-1-8(2-4-9)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyDSHMSFLPCSBMJT-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.07
Rot. Bonds4

About 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid

4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4505821) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4505821
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H10ClN3O5S/c16-12-6-5-10(19(23)24)7-11(12)13(20)18-15(25)17-9-3-1-8(2-4-9)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyDSHMSFLPCSBMJT-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 4-[(2-chloro-5-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

4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290456
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4505821) is 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DSHMSFLPCSBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c16-12-6-5-10(19(23)24)7-11(12)13(20)18-15(25)17-9-3-1-8(2-4-9)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25).
What are the key properties of 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-[(2-chloro-5-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 4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4505821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).