3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid

C15H9Br2IN2O3S — CID 3269707

IUPAC3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H9Br2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-1-3-9(18)4-2-7/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyUUIZVDKTJPHIEX-UHFFFAOYSA-N
MW584.03 g/mol
LogP4.64
Rot. Bonds3

About 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid

3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3269707) has the molecular formula C15H9Br2IN2O3S and a molecular weight of 584.03 g/mol. Its IUPAC name is 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3269707
Molecular FormulaC15H9Br2IN2O3S
Molecular Weight584.03 g/mol
Exact Mass581.77
IUPAC Name3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H9Br2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-1-3-9(18)4-2-7/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyUUIZVDKTJPHIEX-UHFFFAOYSA-N
XLogP4.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.03
LogP ≤ 54.64
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

3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid (CID 3269707) is 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is UUIZVDKTJPHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-1-3-9(18)4-2-7/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 584.03 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3269707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).