2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid

C15H9BrClIN2O3S — CID 1018720

IUPAC2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H9BrClIN2O3S/c16-7-1-3-11(17)9(5-7)13(21)20-15(24)19-12-4-2-8(18)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyAFPAWKQSEUHBGU-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.53
Rot. Bonds3

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

2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid (PubChem CID 1018720) has the molecular formula C15H9BrClIN2O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
PubChem CID1018720
Molecular FormulaC15H9BrClIN2O3S
Molecular Weight539.58 g/mol
Exact Mass537.83
IUPAC Name2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H9BrClIN2O3S/c16-7-1-3-11(17)9(5-7)13(21)20-15(24)19-12-4-2-8(18)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyAFPAWKQSEUHBGU-UHFFFAOYSA-N
XLogP4.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
2-[(5-bromo-2-methylbenzoyl)amino]-5-iodobenzoic acid
CID 65307924

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid (CID 1018720) is 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid is O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cc(Br)ccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The InChIKey is AFPAWKQSEUHBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClIN2O3S/c16-7-1-3-11(17)9(5-7)13(21)20-15(24)19-12-4-2-8(18)6-10(12)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid has a molecular weight of 539.58 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid is sourced from PubChem (CID 1018720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).