3-Cyano-1-butyl-2-methylisothiourea
TL;DR: 3-Cyano-1-butyl-2-methylisothiourea (CAS 5848-28-2) is a chemical compound with molecular formula C7H13N3S and molecular weight 171.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N'-butyl-N-cyanocarbamimidothioate
Also Known As: 3-Cyano-1-butyl-2-methylisothiourea, methyl N'-butyl-N-cyanocarbamimidothioate, 1-Butyl-3-cyano-2-methylisothiourea, N-Butyl-N'-cyano-S-methylisothiourea, 1-butyl-3-cyano-2-methyl-isothiourea
| Molecular Formula | C7H13N3S |
|---|---|
| Molecular Weight | 171.08 g/mol |
| LogP | 1.57618 |
| Topological Polar Surface Area | 48.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 171.08302 |
| Heavy Atoms | 11 |
| Complexity | 159.55885 |
Chemical Identifiers
| CAS Number | 5848-28-2 |
|---|---|
| SMILES | CCCCN=C(NC#N)SC |
Product Overview
3-Cyano-1-butyl-2-methylisothiourea (CAS 5848-28-2), with molecular formula C7H13N3S and molecular weight 171.08 g/mol. IUPAC: methyl N'-butyl-N-cyanocarbamimidothioate.
Chemical Property Profile of 3-Cyano-1-butyl-2-methylisothiourea
Property Insights of 3-Cyano-1-butyl-2-methylisothiourea
The XLogP value of 1.57618 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyano-1-butyl-2-methylisothiourea. With a topological polar surface area (TPSA) of 48.18 Ų, 3-Cyano-1-butyl-2-methylisothiourea exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyano-1-butyl-2-methylisothiourea 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-Cyano-1-butyl-2-methylisothiourea?
The CAS number of 3-Cyano-1-butyl-2-methylisothiourea is 5848-28-2.
What is the molecular formula of 3-Cyano-1-butyl-2-methylisothiourea?
The molecular formula of 3-Cyano-1-butyl-2-methylisothiourea is C7H13N3S.
What is the molecular weight of 3-Cyano-1-butyl-2-methylisothiourea?
The molecular weight of 3-Cyano-1-butyl-2-methylisothiourea is 171.08 g/mol.
Where can I buy 3-Cyano-1-butyl-2-methylisothiourea?
You can request a quote for 3-Cyano-1-butyl-2-methylisothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyano-1-butyl-2-methylisothiourea?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyano-1-butyl-2-methylisothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.