4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H9Cl2N3O5S — CID 2190135

IUPAC4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H9Cl2N3O5S/c16-10-4-1-7(14(22)23)5-12(10)18-15(26)19-13(21)9-3-2-8(20(24)25)6-11(9)17/h1-6H,(H,22,23)(H2,18,19,21,26)
InChIKeyIFAUOHUEYWGYEM-UHFFFAOYSA-N
MW414.23 g/mol
LogP3.73
Rot. Bonds4

About 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 2190135) has the molecular formula C15H9Cl2N3O5S and a molecular weight of 414.23 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID2190135
Molecular FormulaC15H9Cl2N3O5S
Molecular Weight414.23 g/mol
Exact Mass412.96
IUPAC Name4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H9Cl2N3O5S/c16-10-4-1-7(14(22)23)5-12(10)18-15(26)19-13(21)9-3-2-8(20(24)25)6-11(9)17/h1-6H,(H,22,23)(H2,18,19,21,26)
InChIKeyIFAUOHUEYWGYEM-UHFFFAOYSA-N
XLogP3.73
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 53.73
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

2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 2190135) is 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is IFAUOHUEYWGYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O5S/c16-10-4-1-7(14(22)23)5-12(10)18-15(26)19-13(21)9-3-2-8(20(24)25)6-11(9)17/h1-6H,(H,22,23)(H2,18,19,21,26).
What are the key properties of 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 414.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2190135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).