Ditiomustine
TL;DR: Ditiomustine (CAS 87498-71-3) is a chemical compound with molecular formula C10H18Cl2N6O4S2 and molecular weight 420.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-chloroethyl)-3-[2-[2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyldisulfanyl]ethyl]-1-nitrosourea
Also Known As: Ditiomustine, ditiomustina, ditiomustinum, CNCC, Ditiomustine [INN]
| Molecular Formula | C10H18Cl2N6O4S2 |
|---|---|
| Molecular Weight | 420.02 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 174.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 420.0208 |
| Heavy Atoms | 24 |
| Complexity | 374.0 |
Chemical Identifiers
| CAS Number | 87498-71-3 |
|---|---|
| SMILES | C(CSSCCNC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O |
| InChIKey | XWPCYYOZOJKYKQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ditiomustine (CAS 87498-71-3), with molecular formula C10H18Cl2N6O4S2 and molecular weight 420.02 g/mol. IUPAC: 1-(2-chloroethyl)-3-[2-[2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyldisulfanyl]ethyl]-1-nitrosourea.
Chemical Property Profile of Ditiomustine
Property Insights of Ditiomustine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ditiomustine. The TPSA of 174.0 Ų indicates high polarity, suggesting Ditiomustine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ditiomustine 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 Ditiomustine?
The CAS number of Ditiomustine is 87498-71-3.
What is the molecular formula of Ditiomustine?
The molecular formula of Ditiomustine is C10H18Cl2N6O4S2.
What is the molecular weight of Ditiomustine?
The molecular weight of Ditiomustine is 420.02 g/mol.
Where can I buy Ditiomustine?
You can request a quote for Ditiomustine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ditiomustine?
Yes, KEHONG BIO provides custom synthesis services for Ditiomustine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.