2-Thioxohexahydropyrimidine-4-carbonitrile
TL;DR: 2-Thioxohexahydropyrimidine-4-carbonitrile (CAS 1330755-49-1) is a chemical compound with molecular formula C5H7N3S and molecular weight 141.03607 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-sulfanylidene-1,3-diazinane-4-carbonitrile
Also Known As: 2-thioxohexahydropyrimidine-4-carbonitrile, 4-cyanohexahydropyrimidin-2-thione, 2-sulfanylidene-1,3-diazinane-4-carbonitrile, 2-thioxo-1,3-diazaperhydroine-4-carbonitrile, 4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI)
Technical Specifications
| Molecular Formula | C5H7N3S |
| Molecular Weight | 141.03607 g/mol |
| XLogP | -0.1 |
| Topological Polar Surface Area (TPSA) | 79.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 141.03607 Da |
| Heavy Atoms | 9 |
| Complexity | 168.0 |
| SMILES | C1CNC(=S)NC1C#N |
| InChIKey | AEZMRONQBZEENT-UHFFFAOYSA-N |
Chemical Property Profile of 2-Thioxohexahydropyrimidine-4-carbonitrile
Property Insights of 2-Thioxohexahydropyrimidine-4-carbonitrile
The XLogP value of -0.1 indicates that 2-Thioxohexahydropyrimidine-4-carbonitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 79.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Thioxohexahydropyrimidine-4-carbonitrile. Following Lipinski's Rule of Five, 2-Thioxohexahydropyrimidine-4-carbonitrile has 2 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-Thioxohexahydropyrimidine-4-carbonitrile?
The CAS number of 2-Thioxohexahydropyrimidine-4-carbonitrile is 1330755-49-1.
What is the molecular formula of 2-Thioxohexahydropyrimidine-4-carbonitrile?
The molecular formula of 2-Thioxohexahydropyrimidine-4-carbonitrile is C5H7N3S.
What is the molecular weight of 2-Thioxohexahydropyrimidine-4-carbonitrile?
The molecular weight of 2-Thioxohexahydropyrimidine-4-carbonitrile is 141.03607 g/mol.
Where can I buy 2-Thioxohexahydropyrimidine-4-carbonitrile?
You can request a quote for 2-Thioxohexahydropyrimidine-4-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Thioxohexahydropyrimidine-4-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 2-Thioxohexahydropyrimidine-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.