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

C15H9I3N2O3S — CID 3249226

IUPAC3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1I
InChIInChI=1S/C15H9I3N2O3S/c16-7-5-9(14(22)23)12(11(18)6-7)19-15(24)20-13(21)8-3-1-2-4-10(8)17/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyWVUXKKDAAMXKNL-UHFFFAOYSA-N
MW678.03 g/mol
LogP4.33
Rot. Bonds3

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

3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3249226) has the molecular formula C15H9I3N2O3S and a molecular weight of 678.03 g/mol. Its IUPAC name is 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3249226
Molecular FormulaC15H9I3N2O3S
Molecular Weight678.03 g/mol
Exact Mass677.75
IUPAC Name3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1I
InChIInChI=1S/C15H9I3N2O3S/c16-7-5-9(14(22)23)12(11(18)6-7)19-15(24)20-13(21)8-3-1-2-4-10(8)17/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyWVUXKKDAAMXKNL-UHFFFAOYSA-N
XLogP4.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.03
LogP ≤ 54.33
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

2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
CID 5193315
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid (CID 3249226) is 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1I.
What is the InChIKey of 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is WVUXKKDAAMXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9I3N2O3S/c16-7-5-9(14(22)23)12(11(18)6-7)19-15(24)20-13(21)8-3-1-2-4-10(8)17/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid?
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 678.03 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3249226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).