5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid

C15H10BrClN2O3S — CID 4513781

IUPAC5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(11(7-9)14(21)22)18-15(23)19-13(20)8-2-1-3-10(17)6-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyPGMXYMCAPOGCTP-UHFFFAOYSA-N
MW413.68 g/mol
LogP3.93
Rot. Bonds3

About 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid

5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4513781) has the molecular formula C15H10BrClN2O3S and a molecular weight of 413.68 g/mol. Its IUPAC name is 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4513781
Molecular FormulaC15H10BrClN2O3S
Molecular Weight413.68 g/mol
Exact Mass411.93
IUPAC Name5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(11(7-9)14(21)22)18-15(23)19-13(20)8-2-1-3-10(17)6-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyPGMXYMCAPOGCTP-UHFFFAOYSA-N
XLogP3.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.68
LogP ≤ 53.93
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-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
CID 4513974
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid (CID 4513781) is 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is PGMXYMCAPOGCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(11(7-9)14(21)22)18-15(23)19-13(20)8-2-1-3-10(17)6-8/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid?
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 413.68 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4513781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).