tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate

C14H21BrN2O2S — CID 172594045

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
SMILESCSCCN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17(5-6-20-4)10-11-7-12(15)9-16-8-11/h7-9H,5-6,10H2,1-4H3
InChIKeyFMQCJQKIRLUABB-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate (PubChem CID 172594045) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
PubChem CID172594045
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
SMILESCSCCN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17(5-6-20-4)10-11-7-12(15)9-16-8-11/h7-9H,5-6,10H2,1-4H3
InChIKeyFMQCJQKIRLUABB-UHFFFAOYSA-N
XLogP3.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate (CID 172594045) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate is CSCCN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate?
The InChIKey is FMQCJQKIRLUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17(5-6-20-4)10-11-7-12(15)9-16-8-11/h7-9H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate has a molecular weight of 361.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate is sourced from PubChem (CID 172594045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).