Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester
TL;DR: Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester (CAS 10038-06-9) is a chemical compound with molecular formula C9H11N3O3S and molecular weight 241.05211 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(5-ethyl-1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
Also Known As: 1,3-Dimethyl-5-aethyl-5-thiocyanbarbitursaeure, Barbituric acid, 1,3-dimethyl-5-ethyl-5-thiocyano-, 5-25-03-00278 (Beilstein Handbook Reference), 1,3-Dimethyl-5-aethyl-5-thiocyanbarbitursaeure [German], Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester
Technical Specifications
| Molecular Formula | C9H11N3O3S |
| Molecular Weight | 241.05211 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 241.05211 Da |
| Heavy Atoms | 16 |
| Complexity | 387.0 |
| SMILES | CCC1(C(=O)N(C(=O)N(C1=O)C)C)SC#N |
| InChIKey | WPZVCWYNTRLWHL-UHFFFAOYSA-N |
Chemical Property Profile of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester
Property Insights of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester?
The CAS number of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester is 10038-06-9.
What is the molecular formula of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester?
The molecular formula of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester is C9H11N3O3S.
What is the molecular weight of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester?
The molecular weight of Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester is 241.05211 g/mol.
Where can I buy Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester?
You can request a quote for Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester?
Yes, CoreyChem provides custom synthesis services for Thiocyanic acid, 1,3-dimethyl-5-ethyl-2,4,6-trioxohexahydro-5-pyrimidinyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.