tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate

C13H18N2O3S — CID 22419716

IUPACtert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Sc1ccc[nH]c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O3S/c1-5-9-15(12(17)18-13(2,3)4)19-10-7-6-8-14-11(10)16/h5-8H,1,9H2,2-4H3,(H,14,16)
InChIKeyNDVVNLHNNRRCPJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate

tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate (PubChem CID 22419716) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate
PubChem CID22419716
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nametert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Sc1ccc[nH]c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O3S/c1-5-9-15(12(17)18-13(2,3)4)19-10-7-6-8-14-11(10)16/h5-8H,1,9H2,2-4H3,(H,14,16)
InChIKeyNDVVNLHNNRRCPJ-UHFFFAOYSA-N
XLogP2.81
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate (CID 22419716) is tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate is C=CCN(Sc1ccc[nH]c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate?
The InChIKey is NDVVNLHNNRRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-5-9-15(12(17)18-13(2,3)4)19-10-7-6-8-14-11(10)16/h5-8H,1,9H2,2-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(2-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate has a molecular weight of 282.37 g/mol, XLogP of 2.81, 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-oxo-1H-pyridin-3-yl)sulfanyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 22419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).