S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate
TL;DR: S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate (CAS 86910-86-3) is a chemical compound with molecular formula C13H14N4OS3 and molecular weight 338.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl] butanethioate
Also Known As: S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate, Butanethioic acid, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)ester, 1-(5-butanoylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenyl-thiourea, S-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl] butanethioate, S-{5-[(Phenylcarbamothioyl)amino]-1,3,4-thiadiazol-2-yl} butanethioate
| Molecular Formula | C13H14N4OS3 |
|---|---|
| Molecular Weight | 338.03 g/mol |
| LogP | 3.7658 |
| Topological Polar Surface Area | 66.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 338.033 |
| Heavy Atoms | 21 |
| Complexity | 614.88873 |
Chemical Identifiers
| CAS Number | 86910-86-3 |
|---|---|
| SMILES | CCCC(=O)SC1=NN=C(S1)NC(=S)NC2=CC=CC=C2 |
Product Overview
S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate (CAS 86910-86-3), with molecular formula C13H14N4OS3 and molecular weight 338.03 g/mol. IUPAC: S-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl] butanethioate.
Chemical Property Profile of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate
Property Insights of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate
The XLogP value of 3.7658 indicates that S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.91 Ų falls within the moderate polarity range, balancing permeability and solubility for S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate. Following Lipinski's Rule of Five, S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate has 2 hydrogen bond donor(s) and 6 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 S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate?
The CAS number of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate is 86910-86-3.
What is the molecular formula of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate?
The molecular formula of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate is C13H14N4OS3.
What is the molecular weight of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate?
The molecular weight of S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate is 338.03 g/mol.
Where can I buy S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate?
You can request a quote for S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate?
Yes, KEHONG BIO provides custom synthesis services for S-(5-(((Phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)butanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.