NCI60_025280
TL;DR: NCI60_025280 (CAS 5001-38-7) is a chemical compound with molecular formula C17H14F3N3S2 and molecular weight 381.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-isothiocyanatophenyl)methyl N'-methyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
Also Known As: NCI60_025280, 4-isothiocyanatobenzyl n'-methyl-n-[3-(trifluoromethyl)phenyl]carbamimidothioate, (4-isothiocyanatophenyl)methyl N'-methyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate, 2-[(4-isothiocyanatophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]isothiourea, 4-Isothiocyanatobenzyl N'-methyl-N-(3-(trifluoromethyl)phenyl)imidothiocarbamate hydrobromide
| Molecular Formula | C17H14F3N3S2 |
|---|---|
| Molecular Weight | 381.06 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 94.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 381.05814 |
| Heavy Atoms | 25 |
| Complexity | 496.0 |
Chemical Identifiers
| CAS Number | 5001-38-7 |
|---|---|
| SMILES | CN=C(NC1=CC=CC(=C1)C(F)(F)F)SCC2=CC=C(C=C2)N=C=S |
| InChIKey | JLGLYOGXDCENSE-UHFFFAOYSA-N |
Product Overview
NCI60_025280 (CAS 5001-38-7), with molecular formula C17H14F3N3S2 and molecular weight 381.06 g/mol. IUPAC: (4-isothiocyanatophenyl)methyl N'-methyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate.
Chemical Property Profile of NCI60_025280
Property Insights of NCI60_025280
The XLogP value of 6.0 indicates that NCI60_025280 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.1 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_025280. Following Lipinski's Rule of Five, NCI60_025280 has 1 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 NCI60_025280?
The CAS number of NCI60_025280 is 5001-38-7.
What is the molecular formula of NCI60_025280?
The molecular formula of NCI60_025280 is C17H14F3N3S2.
What is the molecular weight of NCI60_025280?
The molecular weight of NCI60_025280 is 381.06 g/mol.
Where can I buy NCI60_025280?
You can request a quote for NCI60_025280 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_025280?
Yes, KEHONG BIO provides custom synthesis services for NCI60_025280 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.