tert-butyl N-(3-isothiocyanatopropyl)carbamate
TL;DR: tert-butyl N-(3-isothiocyanatopropyl)carbamate (CAS 1334549-87-9) is a chemical compound with molecular formula C9H16N2O2S and molecular weight 216.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl N-(3-isothiocyanatopropyl)carbamate
Also Known As: Boc-3-isothiocyanatopropylamine, tert-butyl (3-isothiocyanatopropyl)carbamate, tert-Butyl N-(3-isothiocyanatopropyl)carbamate, N-Boc-3-isothiocyanatopropylamine, t-butyl 3-isothiocyanatopropylcarbamate
| Molecular Formula | C9H16N2O2S |
|---|---|
| Molecular Weight | 216.09 g/mol |
| LogP | 2.004 |
| Topological Polar Surface Area | 50.69 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 216.09325 |
| Heavy Atoms | 14 |
| Complexity | 229.45668 |
Chemical Identifiers
| CAS Number | 1334549-87-9 |
|---|---|
| SMILES | CC(C)(C)OC(=O)NCCCN=C=S |
Product Overview
tert-butyl N-(3-isothiocyanatopropyl)carbamate (CAS 1334549-87-9), with molecular formula C9H16N2O2S and molecular weight 216.09 g/mol. IUPAC: tert-butyl N-(3-isothiocyanatopropyl)carbamate.
Chemical Property Profile of tert-butyl N-(3-isothiocyanatopropyl)carbamate
Property Insights of tert-butyl N-(3-isothiocyanatopropyl)carbamate
The XLogP value of 2.004 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-butyl N-(3-isothiocyanatopropyl)carbamate. With a topological polar surface area (TPSA) of 50.69 Ų, tert-butyl N-(3-isothiocyanatopropyl)carbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-butyl N-(3-isothiocyanatopropyl)carbamate has 1 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 tert-butyl N-(3-isothiocyanatopropyl)carbamate?
The CAS number of tert-butyl N-(3-isothiocyanatopropyl)carbamate is 1334549-87-9.
What is the molecular formula of tert-butyl N-(3-isothiocyanatopropyl)carbamate?
The molecular formula of tert-butyl N-(3-isothiocyanatopropyl)carbamate is C9H16N2O2S.
What is the molecular weight of tert-butyl N-(3-isothiocyanatopropyl)carbamate?
The molecular weight of tert-butyl N-(3-isothiocyanatopropyl)carbamate is 216.09 g/mol.
Where can I buy tert-butyl N-(3-isothiocyanatopropyl)carbamate?
You can request a quote for tert-butyl N-(3-isothiocyanatopropyl)carbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl N-(3-isothiocyanatopropyl)carbamate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl N-(3-isothiocyanatopropyl)carbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.