(E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate
TL;DR: (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate (CAS 172985-98-7) is a chemical compound with molecular formula C13H16Cl3N3OS and molecular weight 367.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1E)-4-methyl-N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]benzenecarboximidate
Also Known As: (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate, methyl (1E)-4-methyl-N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]benzenecarboximidate, methyl 4-methyl-N-{2,2,2-trichloro-1-[(methylcarbamothioyl)amino]ethyl}benzenecarboximidoate
| Molecular Formula | C13H16Cl3N3OS |
|---|---|
| Molecular Weight | 367.01 g/mol |
| LogP | 3.17822 |
| Topological Polar Surface Area | 45.65 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 367.00797 |
| Heavy Atoms | 21 |
| Complexity | 514.38794 |
Chemical Identifiers
| CAS Number | 172985-98-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)/C(=N\C(C(Cl)(Cl)Cl)NC(=S)NC)/OC |
Product Overview
(E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate (CAS 172985-98-7), with molecular formula C13H16Cl3N3OS and molecular weight 367.01 g/mol. IUPAC: methyl (1E)-4-methyl-N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]benzenecarboximidate.
Chemical Property Profile of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate
Property Insights of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate
The XLogP value of 3.17822 indicates that (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.65 Ų, (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate has 2 hydrogen bond donor(s) and 3 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 (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate?
The CAS number of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate is 172985-98-7.
What is the molecular formula of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate?
The molecular formula of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate is C13H16Cl3N3OS.
What is the molecular weight of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate?
The molecular weight of (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate is 367.01 g/mol.
Where can I buy (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate?
You can request a quote for (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 4-methyl-N-(2,2,2-trichloro-1-(3-methylthioureido)ethyl)benzimidate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.