3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione
TL;DR: 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione (CAS 60431-65-4) is a chemical compound with molecular formula C14H11N3O2S2 and molecular weight 317.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-nitroanilino)methyl]-1,3-benzothiazole-2-thione
Also Known As: 2(3h)-benzothiazolethione, 3-[[(4-nitrophenyl)amino]methyl]-, 3-[(4-nitroanilino)methyl]-1,3-benzothiazole-2-thione, 3-(4-NITROANILINOMETHYL)-2(3H)-BENZOTHIAZOLETHIONE, 3-[(P-NITROANILINO)METHYL]-2-BENZOTHIAZOLINETHIONE, 2-Benzothiazolinethione, 3-(4-nitrophenylaminomethyl)-
| Molecular Formula | C14H11N3O2S2 |
|---|---|
| Molecular Weight | 317.03 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 317.02927 |
| Heavy Atoms | 21 |
| Complexity | 408.0 |
Chemical Identifiers
| CAS Number | 60431-65-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | UTKZLNADJQUIFU-UHFFFAOYSA-N |
Product Overview
3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione (CAS 60431-65-4), with molecular formula C14H11N3O2S2 and molecular weight 317.03 g/mol. IUPAC: 3-[(4-nitroanilino)methyl]-1,3-benzothiazole-2-thione.
Chemical Property Profile of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione
Property Insights of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione
The XLogP value of 4.1 indicates that 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione. Following Lipinski's Rule of Five, 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione has 1 hydrogen bond donor(s) and 5 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-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione?
The CAS number of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione is 60431-65-4.
What is the molecular formula of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione?
The molecular formula of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione is C14H11N3O2S2.
What is the molecular weight of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione?
The molecular weight of 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione is 317.03 g/mol.
Where can I buy 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione?
You can request a quote for 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.