Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate
TL;DR: Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate (CAS 18596-83-3) is a chemical compound with molecular formula C8H15N3S2 and molecular weight 217.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)carbamodithioate
Also Known As: METHYL 3-(3,4,5,6-TETRAHYDRO-2H-AZEPIN-7-YL)DITHIOCARBAZATE, methyl N-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)carbamodithioate, METHYL 2-(2-AZEPANYLIDENE)HYDRAZINECARBODITHIOATE, methyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)hydrazinecarbodithioate, (2-(2,3-dihydro-4H,5H,6H-azepin-7-yl)hydrazino)methylthiomethane-1-thione
| Molecular Formula | C8H15N3S2 |
|---|---|
| Molecular Weight | 217.07 g/mol |
| LogP | 1.701 |
| Topological Polar Surface Area | 36.42 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 217.07074 |
| Heavy Atoms | 13 |
| Complexity | 203.56583 |
Chemical Identifiers
| CAS Number | 18596-83-3 |
|---|---|
| SMILES | CSC(=S)NNC1=NCCCCC1 |
Product Overview
Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate (CAS 18596-83-3), with molecular formula C8H15N3S2 and molecular weight 217.07 g/mol. IUPAC: methyl N-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)carbamodithioate.
Chemical Property Profile of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate
Property Insights of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate
The XLogP value of 1.701 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate. With a topological polar surface area (TPSA) of 36.42 Ų, Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate has 2 hydrogen bond donor(s) and 4 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 Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate?
The CAS number of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate is 18596-83-3.
What is the molecular formula of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate?
The molecular formula of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate is C8H15N3S2.
What is the molecular weight of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate?
The molecular weight of Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate is 217.07 g/mol.
Where can I buy Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate?
You can request a quote for Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(3,4,5,6-tetrahydro-2H-azepin-7-YL)dithiocarbazate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.