4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate
TL;DR: 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate (CAS 7496-49-3) is a chemical compound with molecular formula C12H18N2O4S2 and molecular weight 318.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate
Also Known As: 4-methylbenzenesulfonic acid,3-oxobutyl carbamimidothioate, 4-methylbenzenesulfonic acid; 3-oxobutyl carbamimidothioate, 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate, 4-Methylbenzene-1-sulfonic acid--3-oxobutyl carbamimidothioate (1/1)
| Molecular Formula | C12H18N2O4S2 |
|---|---|
| Molecular Weight | 318.07 g/mol |
| LogP | 1.83389 |
| Topological Polar Surface Area | 155.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 318.0708 |
| Heavy Atoms | 20 |
| Complexity | 330.0 |
Chemical Identifiers
| CAS Number | 7496-49-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.CC(=O)CCSC(=N)N |
| InChIKey | CBKQTHIIFCQDAN-UHFFFAOYSA-N |
Product Overview
4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate (CAS 7496-49-3), with molecular formula C12H18N2O4S2 and molecular weight 318.07 g/mol. IUPAC: 4-methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate.
Chemical Property Profile of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate
Property Insights of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate
The XLogP value of 1.83389 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate. The TPSA of 155.0 Ų indicates high polarity, suggesting 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate has 3 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 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate?
The CAS number of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate is 7496-49-3.
What is the molecular formula of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate?
The molecular formula of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate is C12H18N2O4S2.
What is the molecular weight of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate?
The molecular weight of 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate is 318.07 g/mol.
Where can I buy 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate?
You can request a quote for 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzenesulfonic acid;3-oxobutyl carbamimidothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.