8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
TL;DR: 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one (CAS 6466-13-3) is a chemical compound with molecular formula C13H18N4OS2 and molecular weight 310.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-cyclohexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-cyclohexylthio-2-thio-, 2-Thio-8-cyclohexylthiotheophylline, Uric acid,3-dimethyl-2-thio-, Theophylline, 8-(cyclohexylthio)-2-thio-, 8-(Cyclohexylthio)-2-thiotheophylline
| Molecular Formula | C13H18N4OS2 |
|---|---|
| Molecular Weight | 310.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 310.0922 |
| Heavy Atoms | 20 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 6466-13-3 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SC3CCCCC3 |
| InChIKey | FNSPVSWZNXLSCT-UHFFFAOYSA-N |
Product Overview
8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one (CAS 6466-13-3), with molecular formula C13H18N4OS2 and molecular weight 310.09 g/mol. IUPAC: 8-cyclohexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
Property Insights of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one. Following Lipinski's Rule of Five, 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The CAS number of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is 6466-13-3.
What is the molecular formula of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The molecular formula of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is C13H18N4OS2.
What is the molecular weight of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The molecular weight of 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is 310.09 g/mol.
Where can I buy 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
You can request a quote for 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.