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

C15H9Cl3N2O3S — CID 4506898

IUPAC2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O3S/c16-10-5-4-7(6-9(10)14(22)23)19-15(24)20-13(21)8-2-1-3-11(17)12(8)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyUPNMVTULLSYQLN-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.47
Rot. Bonds3

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

2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4506898) has the molecular formula C15H9Cl3N2O3S and a molecular weight of 403.67 g/mol. Its IUPAC name is 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4506898
Molecular FormulaC15H9Cl3N2O3S
Molecular Weight403.67 g/mol
Exact Mass401.94
IUPAC Name2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O3S/c16-10-5-4-7(6-9(10)14(22)23)19-15(24)20-13(21)8-2-1-3-11(17)12(8)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyUPNMVTULLSYQLN-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

2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
2-chloro-5-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343292
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid (CID 4506898) is 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is UPNMVTULLSYQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3S/c16-10-5-4-7(6-9(10)14(22)23)19-15(24)20-13(21)8-2-1-3-11(17)12(8)18/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid?
2-chloro-5-[(2,3-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 2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).