5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
TL;DR: 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine (CAS 72836-11-4) is a chemical compound with molecular formula C9H8N4O2S2 and molecular weight 268.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
Also Known As: BAS 01127584, 5-{[(4-nitrophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine, 5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine, J1.524.511E, 5-((4-nitrobenzyl)thio)-1,3,4-thiadiazol-2-amine
| Molecular Formula | C9H8N4O2S2 |
|---|---|
| Molecular Weight | 268.01 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 151.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 268.00888 |
| Heavy Atoms | 17 |
| Complexity | 268.0 |
Chemical Identifiers
| CAS Number | 72836-11-4 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC2=NN=C(S2)N)[N+](=O)[O-] |
| InChIKey | BRHQRTARBDMZRP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine (CAS 72836-11-4), with molecular formula C9H8N4O2S2 and molecular weight 268.01 g/mol. IUPAC: 5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
Chemical Property Profile of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
Property Insights of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine. The TPSA of 151.0 Ų indicates high polarity, suggesting 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine has 1 hydrogen bond donor(s) and 7 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-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine?
The CAS number of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine is 72836-11-4.
What is the molecular formula of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine?
The molecular formula of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine is C9H8N4O2S2.
What is the molecular weight of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine?
The molecular weight of 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine is 268.01 g/mol.
Where can I buy 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine?
You can request a quote for 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine?
Yes, KEHONG BIO provides custom synthesis services for 5-(((4-Nitrophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.