N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
TL;DR: N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CAS 708228-72-2) is a chemical compound with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
Also Known As: N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide, N-(3-nitrophenyl)-3,4-dihydro-2(1H)-isoquinolinecarbothioamide, N-(3-nitrophenyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide, [(3-nitrophenyl)amino]-2-1,2,3,4-tetrahydroisoquinolylmethane-1-thione
| Molecular Formula | C16H15N3O2S |
|---|---|
| Molecular Weight | 313.09 g/mol |
| LogP | 3.3499 |
| Topological Polar Surface Area | 58.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 313.0885 |
| Heavy Atoms | 22 |
| Complexity | 732.8358 |
Chemical Identifiers
| CAS Number | 708228-72-2 |
|---|---|
| SMILES | C1CN(CC2=CC=CC=C21)C(=S)NC3=CC(=CC=C3)[N+](=O)[O-] |
Product Overview
N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CAS 708228-72-2), with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol. IUPAC: N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
Chemical Property Profile of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
Property Insights of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
The XLogP value of 3.3499 indicates that N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.41 Ų, N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has 1 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 N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The CAS number of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is 708228-72-2.
What is the molecular formula of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The molecular formula of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is C16H15N3O2S.
What is the molecular weight of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The molecular weight of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is 313.09 g/mol.
Where can I buy N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
You can request a quote for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
Yes, KEHONG BIO provides custom synthesis services for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.