tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate

C12H17BrN2O2S — CID 146021302

IUPACtert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)14-6-7-18-10-5-4-9(13)8-15-10/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyQOPBPMYPYLAXNG-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate

tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate (PubChem CID 146021302) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
PubChem CID146021302
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Nametert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)14-6-7-18-10-5-4-9(13)8-15-10/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyQOPBPMYPYLAXNG-UHFFFAOYSA-N
XLogP3.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate (CID 146021302) is tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate?
The InChIKey is QOPBPMYPYLAXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)14-6-7-18-10-5-4-9(13)8-15-10/h4-5,8H,6-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate has a molecular weight of 333.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 146021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).