3-Methylbenzothiazole-2(3H)-thione
TL;DR: 3-Methylbenzothiazole-2(3H)-thione (CAS 2254-94-6) is a chemical compound with molecular formula C8H7NS2 and molecular weight 181.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-1,3-benzothiazole-2-thione
Also Known As: 3-Methylbenzothiazole-2-thione, 3-Methylbenzo[d]thiazole-2(3H)-thione, N-Methylbenzothiazole-2-thione, 2(3H)-Benzothiazolethione, 3-methyl-, 3-methyl-1,3-benzothiazole-2-thione
| Molecular Formula | C8H7NS2 |
|---|---|
| Molecular Weight | 181.00 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 60.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 181.002 |
| Heavy Atoms | 11 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 2254-94-6 |
|---|---|
| SMILES | CN1C2=CC=CC=C2SC1=S |
| InChIKey | IRNRNPNZAKHEAW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbenzothiazole-2(3H)-thione (CAS 2254-94-6), with molecular formula C8H7NS2 and molecular weight 181.00 g/mol. IUPAC: 3-methyl-1,3-benzothiazole-2-thione.
Chemical Property Profile of 3-Methylbenzothiazole-2(3H)-thione
Property Insights of 3-Methylbenzothiazole-2(3H)-thione
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylbenzothiazole-2(3H)-thione. The TPSA of 60.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methylbenzothiazole-2(3H)-thione. Following Lipinski's Rule of Five, 3-Methylbenzothiazole-2(3H)-thione has 0 hydrogen bond donor(s) and 2 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 3-Methylbenzothiazole-2(3H)-thione?
The CAS number of 3-Methylbenzothiazole-2(3H)-thione is 2254-94-6.
What is the molecular formula of 3-Methylbenzothiazole-2(3H)-thione?
The molecular formula of 3-Methylbenzothiazole-2(3H)-thione is C8H7NS2.
What is the molecular weight of 3-Methylbenzothiazole-2(3H)-thione?
The molecular weight of 3-Methylbenzothiazole-2(3H)-thione is 181.00 g/mol.
Where can I buy 3-Methylbenzothiazole-2(3H)-thione?
You can request a quote for 3-Methylbenzothiazole-2(3H)-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbenzothiazole-2(3H)-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbenzothiazole-2(3H)-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.