RefChem:1100055
TL;DR: RefChem:1100055 (CAS 86398-71-2) is a chemical compound with molecular formula C18H33N3O5S and molecular weight 403.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-ethyl-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]thiourea
Also Known As: N-Ethyl-N'-(3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl)thiourea (Z)-2-butenedioate, Thiourea, N-ethyl-N'-(3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl)-, (Z)-2-butenedioate, (E)-but-2-enedioic acid; 1-ethyl-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]thiourea, RefChem:1100055
| Molecular Formula | C18H33N3O5S |
|---|---|
| Molecular Weight | 403.21 g/mol |
| LogP | 1.3192 |
| Topological Polar Surface Area | 111.13 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Exact Mass | 403.21408 |
| Heavy Atoms | 27 |
| Complexity | 463.61755 |
Chemical Identifiers
| CAS Number | 86398-71-2 |
|---|---|
| SMILES | CCNC(=S)NCC(COCC(C)C)N1CCCC1.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1100055 (CAS 86398-71-2), with molecular formula C18H33N3O5S and molecular weight 403.21 g/mol. IUPAC: (E)-but-2-enedioic acid;1-ethyl-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]thiourea.
Chemical Property Profile of RefChem:1100055
Property Insights of RefChem:1100055
The XLogP value of 1.3192 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1100055. The TPSA of 111.13 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1100055. Following Lipinski's Rule of Five, RefChem:1100055 has 4 hydrogen bond donor(s) and 5 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 RefChem:1100055?
The CAS number of RefChem:1100055 is 86398-71-2.
What is the molecular formula of RefChem:1100055?
The molecular formula of RefChem:1100055 is C18H33N3O5S.
What is the molecular weight of RefChem:1100055?
The molecular weight of RefChem:1100055 is 403.21 g/mol.
Where can I buy RefChem:1100055?
You can request a quote for RefChem:1100055 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1100055?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1100055 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.