4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid

C15H9Cl3N2O3S — CID 3793222

IUPAC4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(5-11(9)18)13(21)20-15(24)19-12-6-8(14(22)23)2-4-10(12)17/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeySOXYOJSSAMSOKR-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.47
Rot. Bonds3

About 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3793222) has the molecular formula C15H9Cl3N2O3S and a molecular weight of 403.67 g/mol. Its IUPAC name is 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3793222
Molecular FormulaC15H9Cl3N2O3S
Molecular Weight403.67 g/mol
Exact Mass401.94
IUPAC Name4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(5-11(9)18)13(21)20-15(24)19-12-6-8(14(22)23)2-4-10(12)17/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeySOXYOJSSAMSOKR-UHFFFAOYSA-N
XLogP4.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 4506647
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid (CID 3793222) is 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is SOXYOJSSAMSOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(5-11(9)18)13(21)20-15(24)19-12-6-8(14(22)23)2-4-10(12)17/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 403.67 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3793222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).