NCI60_036698
TL;DR: NCI60_036698 (CAS 199928-98-8) is a chemical compound with molecular formula C16H18N6O2S3 and molecular weight 422.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
Also Known As: NCI60_036698, 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone, 1-(3,5-dimethylpyrazolyl)-2-{5-[2-(3,5-dimethylpyrazolyl)-2-oxoethylthio](1,3, 4-thiadiazol-2-ylthio)}ethan-1-one, 2,2'-((1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl))bis(1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone), 2,2'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)bis[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone]
| Molecular Formula | C16H18N6O2S3 |
|---|---|
| Molecular Weight | 422.07 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 174.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 422.06534 |
| Heavy Atoms | 27 |
| Complexity | 510.0 |
Chemical Identifiers
| CAS Number | 199928-98-8 |
|---|---|
| SMILES | CC1=CC(=NN1C(=O)CSC2=NN=C(S2)SCC(=O)N3C(=CC(=N3)C)C)C |
| InChIKey | MBFWVUNREPVRJW-UHFFFAOYSA-N |
Product Overview
NCI60_036698 (CAS 199928-98-8), with molecular formula C16H18N6O2S3 and molecular weight 422.07 g/mol. IUPAC: 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
Chemical Property Profile of NCI60_036698
Property Insights of NCI60_036698
The XLogP value of 3.5 indicates that NCI60_036698 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 174.0 Ų indicates high polarity, suggesting NCI60_036698 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCI60_036698 has 0 hydrogen bond donor(s) and 9 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 NCI60_036698?
The CAS number of NCI60_036698 is 199928-98-8.
What is the molecular formula of NCI60_036698?
The molecular formula of NCI60_036698 is C16H18N6O2S3.
What is the molecular weight of NCI60_036698?
The molecular weight of NCI60_036698 is 422.07 g/mol.
Where can I buy NCI60_036698?
You can request a quote for NCI60_036698 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_036698?
Yes, KEHONG BIO provides custom synthesis services for NCI60_036698 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.