Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester
TL;DR: Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester (CAS 86910-87-4) is a chemical compound with molecular formula C18H14N4O3S3 and molecular weight 430.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate
Also Known As: Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester, [2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate, [2-[[5-(phenylthiocarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] Acetate, 2-[({5-[(Phenylcarbamothioyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)carbonyl]phenyl acetate, RefChem:324447
| Molecular Formula | C18H14N4O3S3 |
|---|---|
| Molecular Weight | 430.02 g/mol |
| LogP | 4.2048 |
| Topological Polar Surface Area | 93.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 430.0228 |
| Heavy Atoms | 28 |
| Complexity | 1008.07513 |
Chemical Identifiers
| CAS Number | 86910-87-4 |
|---|---|
| SMILES | CC(=O)OC1=CC=CC=C1C(=O)SC2=NN=C(S2)NC(=S)NC3=CC=CC=C3 |
Product Overview
Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester (CAS 86910-87-4), with molecular formula C18H14N4O3S3 and molecular weight 430.02 g/mol. IUPAC: [2-[[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylcarbonyl]phenyl] acetate.
Chemical Property Profile of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester
Property Insights of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester
The XLogP value of 4.2048 indicates that Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.21 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester has 2 hydrogen bond donor(s) and 8 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 Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester?
The CAS number of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester is 86910-87-4.
What is the molecular formula of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester?
The molecular formula of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester is C18H14N4O3S3.
What is the molecular weight of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester?
The molecular weight of Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester is 430.02 g/mol.
Where can I buy Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester?
You can request a quote for Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 2-(acetyloxy)-, S-(5-(((phenylamino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.