5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid

C15H9Cl3N2O3S — CID 3494401

IUPAC5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O3S/c16-7-1-3-11(18)9(5-7)13(21)20-15(24)19-12-4-2-8(17)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyKTXOOIVWBBFIBZ-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.47
Rot. Bonds3

About 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid

5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3494401) has the molecular formula C15H9Cl3N2O3S and a molecular weight of 403.67 g/mol. Its IUPAC name is 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3494401
Molecular FormulaC15H9Cl3N2O3S
Molecular Weight403.67 g/mol
Exact Mass401.94
IUPAC Name5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O3S/c16-7-1-3-11(18)9(5-7)13(21)20-15(24)19-12-4-2-8(17)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyKTXOOIVWBBFIBZ-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

5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 23097760
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid (CID 3494401) is 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is KTXOOIVWBBFIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3S/c16-7-1-3-11(18)9(5-7)13(21)20-15(24)19-12-4-2-8(17)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid?
5-chloro-2-[(2,5-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 5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3494401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).