3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
TL;DR: 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide (CAS 96732-34-2) is a chemical compound with molecular formula C13H17N3S and molecular weight 247.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
Also Known As: BAS 00459558, BIM-0020839.P001, 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide, 3,5,5-trimethyl-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide, 3,5,5-Trimethyl-4,5-dihydro-pyrazole-1-carbothioic acid phenylamide
| Molecular Formula | C13H17N3S |
|---|---|
| Molecular Weight | 247.11 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 247.11432 |
| Heavy Atoms | 17 |
| Complexity | 330.0 |
Chemical Identifiers
| CAS Number | 96732-34-2 |
|---|---|
| SMILES | CC1=NN(C(C1)(C)C)C(=S)NC2=CC=CC=C2 |
| InChIKey | YMKFBTYWUVCRKR-UHFFFAOYSA-N |
Product Overview
3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide (CAS 96732-34-2), with molecular formula C13H17N3S and molecular weight 247.11 g/mol. IUPAC: 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide.
Chemical Property Profile of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
Property Insights of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide. With a topological polar surface area (TPSA) of 59.7 Ų, 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide has 1 hydrogen bond donor(s) and 2 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 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The CAS number of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide is 96732-34-2.
What is the molecular formula of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The molecular formula of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide is C13H17N3S.
What is the molecular weight of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
The molecular weight of 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide is 247.11 g/mol.
Where can I buy 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
You can request a quote for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide?
Yes, KEHONG BIO provides custom synthesis services for 3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.