4-Butoxy-3-chlorobenzyl imidothiocarbamate
TL;DR: 4-Butoxy-3-chlorobenzyl imidothiocarbamate (CAS 487012-27-1) is a chemical compound with molecular formula C12H17ClN2OS and molecular weight 272.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-butoxy-3-chlorophenyl)methyl carbamimidothioate
Also Known As: 4-butoxy-3-chlorobenzyl imidothiocarbamate, 4-butoxy-3-chlorobenzyl carbamimidothioate, 2-(4-Butoxy-3-chloro-benzyl)-isothiourea, (4-butoxy-3-chlorophenyl)methyl carbamimidothioate, 2-(4-butoxy-3-chloro-benzyl)isothiourea;hydrochloride
| Molecular Formula | C12H17ClN2OS |
|---|---|
| Molecular Weight | 272.07 g/mol |
| LogP | 3.64557 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 272.075 |
| Heavy Atoms | 17 |
| Complexity | 384.76843 |
Chemical Identifiers
| CAS Number | 487012-27-1 |
|---|---|
| SMILES | CCCCOC1=C(C=C(C=C1)CSC(=N)N)Cl |
Product Overview
4-Butoxy-3-chlorobenzyl imidothiocarbamate (CAS 487012-27-1), with molecular formula C12H17ClN2OS and molecular weight 272.07 g/mol. IUPAC: (4-butoxy-3-chlorophenyl)methyl carbamimidothioate.
Chemical Property Profile of 4-Butoxy-3-chlorobenzyl imidothiocarbamate
Property Insights of 4-Butoxy-3-chlorobenzyl imidothiocarbamate
The XLogP value of 3.64557 indicates that 4-Butoxy-3-chlorobenzyl imidothiocarbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.1 Ų, 4-Butoxy-3-chlorobenzyl imidothiocarbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Butoxy-3-chlorobenzyl imidothiocarbamate 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 4-Butoxy-3-chlorobenzyl imidothiocarbamate?
The CAS number of 4-Butoxy-3-chlorobenzyl imidothiocarbamate is 487012-27-1.
What is the molecular formula of 4-Butoxy-3-chlorobenzyl imidothiocarbamate?
The molecular formula of 4-Butoxy-3-chlorobenzyl imidothiocarbamate is C12H17ClN2OS.
What is the molecular weight of 4-Butoxy-3-chlorobenzyl imidothiocarbamate?
The molecular weight of 4-Butoxy-3-chlorobenzyl imidothiocarbamate is 272.07 g/mol.
Where can I buy 4-Butoxy-3-chlorobenzyl imidothiocarbamate?
You can request a quote for 4-Butoxy-3-chlorobenzyl imidothiocarbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Butoxy-3-chlorobenzyl imidothiocarbamate?
Yes, KEHONG BIO provides custom synthesis services for 4-Butoxy-3-chlorobenzyl imidothiocarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.