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

C15H10BrClN2O3S — CID 4504881

IUPAC3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(17)11(7-9)13(20)19-15(23)18-10-3-1-2-8(6-10)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyFFJPCPYKVZUSCB-UHFFFAOYSA-N
MW413.68 g/mol
LogP3.93
Rot. Bonds3

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

3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4504881) has the molecular formula C15H10BrClN2O3S and a molecular weight of 413.68 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4504881
Molecular FormulaC15H10BrClN2O3S
Molecular Weight413.68 g/mol
Exact Mass411.93
IUPAC Name3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(17)11(7-9)13(20)19-15(23)18-10-3-1-2-8(6-10)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyFFJPCPYKVZUSCB-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

3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 1224376
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
CID 3260684
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid (CID 4504881) is 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1.
What is the InChIKey of 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is FFJPCPYKVZUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O3S/c16-9-4-5-12(17)11(7-9)13(20)19-15(23)18-10-3-1-2-8(6-10)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid?
3-[(5-bromo-2-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 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4504881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).