1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol
TL;DR: 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol (CAS 37489-52-4) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,6,6-trimethyl-3-(3-nitrophenyl)-1H-pyrimidine-2-thione
Also Known As: USAF K-1352, 1-(3-Nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol, 2(1H)-Pyrimidinethione, 3,4-dihydro-1-(m-nitrophenyl)-4,4,6-trimethyl-, 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(3-nitrophenyl)-, 1-(3-Nitrophenyl)-2-thio-4,4,6-trimethyl dihydropyrimidine
| Molecular Formula | C13H15N3O2S |
|---|---|
| Molecular Weight | 277.09 g/mol |
| LogP | 2.9717 |
| Topological Polar Surface Area | 58.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 277.0885 |
| Heavy Atoms | 19 |
| Complexity | 581.006 |
Chemical Identifiers
| CAS Number | 37489-52-4 |
|---|---|
| SMILES | CC1=CC(NC(=S)N1C2=CC(=CC=C2)[N+](=O)[O-])(C)C |
Product Overview
1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol (CAS 37489-52-4), with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol. IUPAC: 4,6,6-trimethyl-3-(3-nitrophenyl)-1H-pyrimidine-2-thione.
Chemical Property Profile of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol
Property Insights of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol
The XLogP value of 2.9717 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol. With a topological polar surface area (TPSA) of 58.41 Ų, 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol has 1 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 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol?
The CAS number of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol is 37489-52-4.
What is the molecular formula of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol?
The molecular formula of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol is C13H15N3O2S.
What is the molecular weight of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol?
The molecular weight of 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol is 277.09 g/mol.
Where can I buy 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol?
You can request a quote for 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol?
Yes, KEHONG BIO provides custom synthesis services for 1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.