2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid

C15H10ClIN2O3S — CID 71360091

IUPAC2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(Cl)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H10ClIN2O3S/c16-9-6-10(14(21)22)12(11(17)7-9)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyZAKACAXRYLKDRX-UHFFFAOYSA-N
MW460.68 g/mol
LogP3.77
Rot. Bonds3

About 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid

2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid (PubChem CID 71360091) has the molecular formula C15H10ClIN2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid.

Molecular Properties

Compound Name2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
PubChem CID71360091
Molecular FormulaC15H10ClIN2O3S
Molecular Weight460.68 g/mol
Exact Mass459.91
IUPAC Name2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(Cl)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H10ClIN2O3S/c16-9-6-10(14(21)22)12(11(17)7-9)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyZAKACAXRYLKDRX-UHFFFAOYSA-N
XLogP3.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 53.77
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-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907

Frequently Asked Questions

What is the IUPAC name of 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid?
The IUPAC name of 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid (CID 71360091) is 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid.
What is the SMILES notation for 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid?
The canonical SMILES for 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid is O=C(NC(=S)Nc1c(I)cc(Cl)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid?
The InChIKey is ZAKACAXRYLKDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O3S/c16-9-6-10(14(21)22)12(11(17)7-9)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid?
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid has a molecular weight of 460.68 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid is sourced from PubChem (CID 71360091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).