1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea
TL;DR: 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea (CAS 1158-27-6) is a chemical compound with molecular formula C13H17N3OS and molecular weight 263.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea
Also Known As: 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea, N-tert-Butyl-N'-(5-methyl-1,2-benzothiazol-3-yl)urea, Urea,N-(1,1-dimethylethyl)-N'-(5-methyl-1,2-benzisothiazol-3-yl)-, 3-(3-methyl-7-thia-8-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-9-yl)-1-tert-butyl-urea, tert-Butyl 4-chloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate
| Molecular Formula | C13H17N3OS |
|---|---|
| Molecular Weight | 263.11 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 82.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 263.10922 |
| Heavy Atoms | 18 |
| Complexity | 316.0 |
Chemical Identifiers
| CAS Number | 1158-27-6 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)SN=C2NC(=O)NC(C)(C)C |
| InChIKey | PFXSCPHGYZCHPM-UHFFFAOYSA-N |
Product Overview
1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea (CAS 1158-27-6), with molecular formula C13H17N3OS and molecular weight 263.11 g/mol. IUPAC: 1-tert-butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea.
Chemical Property Profile of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea
Property Insights of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea
The XLogP value of 3.0 indicates that 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea. Following Lipinski's Rule of Five, 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea 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 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea?
The CAS number of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea is 1158-27-6.
What is the molecular formula of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea?
The molecular formula of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea is C13H17N3OS.
What is the molecular weight of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea?
The molecular weight of 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea is 263.11 g/mol.
Where can I buy 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea?
You can request a quote for 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea?
Yes, KEHONG BIO provides custom synthesis services for 1-tert-Butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.