tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one
TL;DR: tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one (CAS 16992-40-8) is a chemical compound with molecular formula C5H9N3OS and molecular weight 159.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one
Also Known As: 2-Phenylindene, 6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one, 6,6-Dimethyl-3-thioxo-1,2,4-triazinan-5-one, EINECS 241-072-5, Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one
| Molecular Formula | C5H9N3OS |
|---|---|
| Molecular Weight | 159.05 g/mol |
| LogP | -0.7261 |
| Topological Polar Surface Area | 53.16 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 159.04663 |
| Heavy Atoms | 10 |
| Complexity | 189.33209 |
Chemical Identifiers
| CAS Number | 16992-40-8 |
|---|---|
| SMILES | CC1(C(=O)NC(=S)NN1)C |
Product Overview
tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one (CAS 16992-40-8), with molecular formula C5H9N3OS and molecular weight 159.05 g/mol. IUPAC: 6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one.
Chemical Property Profile of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one
Property Insights of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one
The XLogP value of -0.7261 indicates that tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 53.16 Ų, tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one has 3 hydrogen bond donor(s) and 3 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 tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one?
The CAS number of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one is 16992-40-8.
What is the molecular formula of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one?
The molecular formula of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one is C5H9N3OS.
What is the molecular weight of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one?
The molecular weight of tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one is 159.05 g/mol.
Where can I buy tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one?
You can request a quote for tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one?
Yes, KEHONG BIO provides custom synthesis services for tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.