Isatin-β-thiosemicarbazone is an effective anti-poxvirus agent (anti-poxvirus; including monkeypox virus, orthopox virus, vaccinia virus, etc.). Isatin-β-thiosemicarbazone is also a potent herpes simplex virus (HSV) inhibitor. Isatin-β-thiosemicarbazone has anti-viral effect against both HSV-1 and HSV-2.

Physicochemical Properties

Molecular Formula	C9H8N4OS
Molecular Weight	220.25102
Exact Mass	220.041
CAS #	27830-79-1
PubChem CID	690109
Appearance	Light yellow to yellow solid powder
LogP	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Complexity	283
Defined Atom Stereocenter Count	0
SMILES	NC(NN=C1C2=CC=CC=C2NC1=O)=S
InChi Key	PEYNLAQGUNUQLY-UHFFFAOYSA-N
InChi Code	InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)
Chemical Name	(2-hydroxy-1H-indol-3-yl)iminothiourea
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

Genetic and molecular biological characterization of a vaccinia virus gene which renders the virus dependent on isatin-beta-thiosemicarbazone (IBT). Virology. 1991 Jun;182(2):442-54.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~567.54 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (9.44 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.5403 mL	22.7015 mL	45.4030 mL
	5 mM	0.9081 mL	4.5403 mL	9.0806 mL
	10 mM	0.4540 mL	2.2701 mL	4.5403 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.