Thiocarbamizine
TL;DR: Thiocarbamizine (CAS 91-71-4) is a chemical compound with molecular formula C21H17AsN2O5S2 and molecular weight 515.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-(carbamoylamino)phenyl]-(2-carboxyphenyl)sulfanylarsanyl]sulfanylbenzoic acid
Also Known As: Thiocarbamizine, Thiocarbamisin, THIO-CARBAMISIN, Chemotherapy Center No. 1037, THIOCARBAMIZINE [MI]
| Molecular Formula | C21H17AsN2O5S2 |
|---|---|
| Molecular Weight | 515.98 g/mol |
| LogP | 3.85 |
| Topological Polar Surface Area | 180.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 515.9795 |
| Heavy Atoms | 31 |
| Complexity | 611.0 |
Chemical Identifiers
| CAS Number | 91-71-4 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C(=O)O)S[As](C2=CC=C(C=C2)NC(=O)N)SC3=CC=CC=C3C(=O)O |
| InChIKey | HVHVTGIAAGQNOB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thiocarbamizine (CAS 91-71-4), with molecular formula C21H17AsN2O5S2 and molecular weight 515.98 g/mol. IUPAC: 2-[[4-(carbamoylamino)phenyl]-(2-carboxyphenyl)sulfanylarsanyl]sulfanylbenzoic acid.
Chemical Property Profile of Thiocarbamizine
Property Insights of Thiocarbamizine
The XLogP value of 3.85 indicates that Thiocarbamizine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 180.0 Ų indicates high polarity, suggesting Thiocarbamizine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiocarbamizine has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiocarbamizine?
The CAS number of Thiocarbamizine is 91-71-4.
What is the molecular formula of Thiocarbamizine?
The molecular formula of Thiocarbamizine is C21H17AsN2O5S2.
What is the molecular weight of Thiocarbamizine?
The molecular weight of Thiocarbamizine is 515.98 g/mol.
Where can I buy Thiocarbamizine?
You can request a quote for Thiocarbamizine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocarbamizine?
Yes, KEHONG BIO provides custom synthesis services for Thiocarbamizine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.