3-allyl-1-cyano-2-methyl-isothiourea
TL;DR: 3-allyl-1-cyano-2-methyl-isothiourea (CAS 62382-63-2) is a chemical compound with molecular formula C6H9N3S and molecular weight 155.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-cyano-N'-prop-2-enylcarbamimidothioate
Also Known As: 3-allyl-1-cyano-2-methyl-isothiourea, N-allyl-N'-cyano-S-methyl-isothiourea, methyl N-cyano-N'-prop-2-enylcarbamimidothioate, methyl N-cyano-N''-prop-2-enylcarbamimidothioate, methyl N-cyano-N''-prop-2-enyl-carbamimidothioate
| Molecular Formula | C6H9N3S |
|---|---|
| Molecular Weight | 155.05 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 73.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 155.05171 |
| Heavy Atoms | 10 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 62382-63-2 |
|---|---|
| SMILES | CSC(=NCC=C)NC#N |
| InChIKey | QTNZEFGUDULPSY-UHFFFAOYSA-N |
Product Overview
3-allyl-1-cyano-2-methyl-isothiourea (CAS 62382-63-2), with molecular formula C6H9N3S and molecular weight 155.05 g/mol. IUPAC: methyl N-cyano-N'-prop-2-enylcarbamimidothioate.
Chemical Property Profile of 3-allyl-1-cyano-2-methyl-isothiourea
Property Insights of 3-allyl-1-cyano-2-methyl-isothiourea
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-allyl-1-cyano-2-methyl-isothiourea. The TPSA of 73.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-allyl-1-cyano-2-methyl-isothiourea. Following Lipinski's Rule of Five, 3-allyl-1-cyano-2-methyl-isothiourea 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 3-allyl-1-cyano-2-methyl-isothiourea?
The CAS number of 3-allyl-1-cyano-2-methyl-isothiourea is 62382-63-2.
What is the molecular formula of 3-allyl-1-cyano-2-methyl-isothiourea?
The molecular formula of 3-allyl-1-cyano-2-methyl-isothiourea is C6H9N3S.
What is the molecular weight of 3-allyl-1-cyano-2-methyl-isothiourea?
The molecular weight of 3-allyl-1-cyano-2-methyl-isothiourea is 155.05 g/mol.
Where can I buy 3-allyl-1-cyano-2-methyl-isothiourea?
You can request a quote for 3-allyl-1-cyano-2-methyl-isothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-allyl-1-cyano-2-methyl-isothiourea?
Yes, KEHONG BIO provides custom synthesis services for 3-allyl-1-cyano-2-methyl-isothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.