tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate

C13H18N2O2S — CID 59161740

IUPACtert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCC#N)c1ccsc1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-11(5-4-7-14)10-6-8-18-9-10/h6,8-9,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyICUBQHRNHWMDRB-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.62
Rot. Bonds4

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

tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate (PubChem CID 59161740) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
PubChem CID59161740
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nametert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCC#N)c1ccsc1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-11(5-4-7-14)10-6-8-18-9-10/h6,8-9,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyICUBQHRNHWMDRB-UHFFFAOYSA-N
XLogP3.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[cyano(thiophen-2-yl)methyl]carbamate
CID 11333876
methyl N-[(1S)-2-methyl-1-thiophen-3-ylpropyl]carbamate
CID 16733729
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
CID 24874532
tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
CID 72695914
tert-butyl N-[(1R,2S)-2-nitro-1-thiophen-3-ylpropyl]carbamate
CID 101497999
tert-butyl N-[(1S)-1-thiophen-2-ylbutyl]carbamate
CID 134949716
tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
CID 134954244
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 134954384
tert-butyl N-[(E)-3-phenyl-1-thiophen-2-ylprop-2-enyl]carbamate
CID 134962959
tert-butyl N-[1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 154715091
tert-butyl N-[2,2-difluoro-3-[1-(3-methylthiophen-2-yl)ethylamino]propyl]carbamate
CID 104955524
tert-butyl N-[2,2-difluoro-3-(1-thiophen-3-ylethylamino)propyl]carbamate
CID 104955570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate (CID 59161740) is tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate is CC(C)(C)OC(=O)NC(CCC#N)c1ccsc1.
What is the InChIKey of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate?
The InChIKey is ICUBQHRNHWMDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-11(5-4-7-14)10-6-8-18-9-10/h6,8-9,11H,4-5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate?
tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate has a molecular weight of 266.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate is sourced from PubChem (CID 59161740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).