4-Pyrazolylbutylisothiourea
TL;DR: 4-Pyrazolylbutylisothiourea (CAS 97780-33-1) is a chemical compound with molecular formula C8H14N4S and molecular weight 198.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1H-pyrazol-4-yl)butyl carbamimidothioate
Also Known As: 4-Pyrazolylbutylisothiourea, (4-Pyrazolyl)butylisothiourea, 4-(1H-Pyrazol-4-yl)butyl carbamimidothioate, Carbamimidothioic acid, 4-(1H-pyrazol-4-yl)butyl ester, 2-Oxabicyclo[2.2.2]oct-5-ene,3-(bromomethylene)-1,4-dimethyl-,(3Z)
| Molecular Formula | C8H14N4S |
|---|---|
| Molecular Weight | 198.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 198.09392 |
| Heavy Atoms | 13 |
| Complexity | 162.0 |
Chemical Identifiers
| CAS Number | 97780-33-1 |
|---|---|
| SMILES | C1=C(C=NN1)CCCCSC(=N)N |
| InChIKey | YMQYXKPNMLSMGO-UHFFFAOYSA-N |
Product Overview
4-Pyrazolylbutylisothiourea (CAS 97780-33-1), with molecular formula C8H14N4S and molecular weight 198.09 g/mol. IUPAC: 4-(1H-pyrazol-4-yl)butyl carbamimidothioate.
Chemical Property Profile of 4-Pyrazolylbutylisothiourea
Property Insights of 4-Pyrazolylbutylisothiourea
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Pyrazolylbutylisothiourea. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Pyrazolylbutylisothiourea. Following Lipinski's Rule of Five, 4-Pyrazolylbutylisothiourea has 3 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-Pyrazolylbutylisothiourea?
The CAS number of 4-Pyrazolylbutylisothiourea is 97780-33-1.
What is the molecular formula of 4-Pyrazolylbutylisothiourea?
The molecular formula of 4-Pyrazolylbutylisothiourea is C8H14N4S.
What is the molecular weight of 4-Pyrazolylbutylisothiourea?
The molecular weight of 4-Pyrazolylbutylisothiourea is 198.09 g/mol.
Where can I buy 4-Pyrazolylbutylisothiourea?
You can request a quote for 4-Pyrazolylbutylisothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Pyrazolylbutylisothiourea?
Yes, KEHONG BIO provides custom synthesis services for 4-Pyrazolylbutylisothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.