5-isothiocyanato-1H-pyrimidine-2,4-dione
TL;DR: 5-isothiocyanato-1H-pyrimidine-2,4-dione (CAS 7702-88-7) is a chemical compound with molecular formula C5H3N3O2S and molecular weight 168.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-isothiocyanato-1H-pyrimidine-2,4-dione
Also Known As: 5-isothiocyanato-1H-pyrimidine-2,4-dione, 5-Isothiocyanatopyrimidine-2,4(1H,3H)-dione, 2,4(1H,3H)-Pyrimidinedione,5-isothiocyanato-, 2,4(1H,3H)-Pyrimidinedione, 5-isothiocyanato-, 5-isothiocyanato-1,2,3,4-tetrahydropyrimidine-2,4-dione
| Molecular Formula | C5H3N3O2S |
|---|---|
| Molecular Weight | 168.99 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 168.9946 |
| Heavy Atoms | 11 |
| Complexity | 290.0 |
Chemical Identifiers
| CAS Number | 7702-88-7 |
|---|---|
| SMILES | C1=C(C(=O)NC(=O)N1)N=C=S |
| InChIKey | NFKMDNBGXPAUCM-UHFFFAOYSA-N |
Product Overview
5-isothiocyanato-1H-pyrimidine-2,4-dione (CAS 7702-88-7), with molecular formula C5H3N3O2S and molecular weight 168.99 g/mol. IUPAC: 5-isothiocyanato-1H-pyrimidine-2,4-dione.
Chemical Property Profile of 5-isothiocyanato-1H-pyrimidine-2,4-dione
Property Insights of 5-isothiocyanato-1H-pyrimidine-2,4-dione
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-isothiocyanato-1H-pyrimidine-2,4-dione. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-isothiocyanato-1H-pyrimidine-2,4-dione. Following Lipinski's Rule of Five, 5-isothiocyanato-1H-pyrimidine-2,4-dione has 2 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 5-isothiocyanato-1H-pyrimidine-2,4-dione?
The CAS number of 5-isothiocyanato-1H-pyrimidine-2,4-dione is 7702-88-7.
What is the molecular formula of 5-isothiocyanato-1H-pyrimidine-2,4-dione?
The molecular formula of 5-isothiocyanato-1H-pyrimidine-2,4-dione is C5H3N3O2S.
What is the molecular weight of 5-isothiocyanato-1H-pyrimidine-2,4-dione?
The molecular weight of 5-isothiocyanato-1H-pyrimidine-2,4-dione is 168.99 g/mol.
Where can I buy 5-isothiocyanato-1H-pyrimidine-2,4-dione?
You can request a quote for 5-isothiocyanato-1H-pyrimidine-2,4-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-isothiocyanato-1H-pyrimidine-2,4-dione?
Yes, KEHONG BIO provides custom synthesis services for 5-isothiocyanato-1H-pyrimidine-2,4-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.