2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

C15H8I4N2O3S — CID 3251562

IUPAC2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cc(I)ccc1I
InChIInChI=1S/C15H8I4N2O3S/c16-6-1-2-10(18)8(3-6)13(22)21-15(25)20-12-9(14(23)24)4-7(17)5-11(12)19/h1-5H,(H,23,24)(H2,20,21,22,25)
InChIKeyHCALBJSGBOEISE-UHFFFAOYSA-N
MW803.92 g/mol
LogP4.93
Rot. Bonds3

About 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (PubChem CID 3251562) has the molecular formula C15H8I4N2O3S and a molecular weight of 803.92 g/mol. Its IUPAC name is 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
PubChem CID3251562
Molecular FormulaC15H8I4N2O3S
Molecular Weight803.92 g/mol
Exact Mass803.64
IUPAC Name2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cc(I)ccc1I
InChIInChI=1S/C15H8I4N2O3S/c16-6-1-2-10(18)8(3-6)13(22)21-15(25)20-12-9(14(23)24)4-7(17)5-11(12)19/h1-5H,(H,23,24)(H2,20,21,22,25)
InChIKeyHCALBJSGBOEISE-UHFFFAOYSA-N
XLogP4.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.92
LogP ≤ 54.93
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'}

Analyze 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
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-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251566
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
CID 5193315
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The IUPAC name of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (CID 3251562) is 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The canonical SMILES for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cc(I)ccc1I.
What is the InChIKey of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The InChIKey is HCALBJSGBOEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8I4N2O3S/c16-6-1-2-10(18)8(3-6)13(22)21-15(25)20-12-9(14(23)24)4-7(17)5-11(12)19/h1-5H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid has a molecular weight of 803.92 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is sourced from PubChem (CID 3251562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).