tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate

C12H16N2O2S — CID 59161750

IUPACtert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)c1ccsc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14-10(4-6-13)9-5-7-17-8-9/h5,7-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyAOOBHRPFFWGLHQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate

tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate (PubChem CID 59161750) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate
PubChem CID59161750
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nametert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)c1ccsc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14-10(4-6-13)9-5-7-17-8-9/h5,7-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyAOOBHRPFFWGLHQ-UHFFFAOYSA-N
XLogP3.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate (CID 59161750) is tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate is CC(C)(C)OC(=O)NC(CC#N)c1ccsc1.
What is the InChIKey of tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate?
The InChIKey is AOOBHRPFFWGLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14-10(4-6-13)9-5-7-17-8-9/h5,7-8,10H,4H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate?
tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate has a molecular weight of 252.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyano-1-thiophen-3-ylethyl)carbamate is sourced from PubChem (CID 59161750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).