ethyl N-ethenyl-N-methanethioylcarbamate

C6H9NO2S — CID 137483779

IUPACethyl N-ethenyl-N-methanethioylcarbamate
SMILESC=CN(C=S)C(=O)OCC
InChIInChI=1S/C6H9NO2S/c1-3-7(5-10)6(8)9-4-2/h3,5H,1,4H2,2H3
InChIKeyASXQIYVRMVHZOK-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.55
Rot. Bonds3

About ethyl N-ethenyl-N-methanethioylcarbamate

ethyl N-ethenyl-N-methanethioylcarbamate (PubChem CID 137483779) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is ethyl N-ethenyl-N-methanethioylcarbamate.

Molecular Properties

Compound Nameethyl N-ethenyl-N-methanethioylcarbamate
PubChem CID137483779
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Nameethyl N-ethenyl-N-methanethioylcarbamate
SMILESC=CN(C=S)C(=O)OCC
InChIInChI=1S/C6H9NO2S/c1-3-7(5-10)6(8)9-4-2/h3,5H,1,4H2,2H3
InChIKeyASXQIYVRMVHZOK-UHFFFAOYSA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethenyl-N-methanethioylcarbamate?
The IUPAC name of ethyl N-ethenyl-N-methanethioylcarbamate (CID 137483779) is ethyl N-ethenyl-N-methanethioylcarbamate.
What is the SMILES notation for ethyl N-ethenyl-N-methanethioylcarbamate?
The canonical SMILES for ethyl N-ethenyl-N-methanethioylcarbamate is C=CN(C=S)C(=O)OCC.
What is the InChIKey of ethyl N-ethenyl-N-methanethioylcarbamate?
The InChIKey is ASXQIYVRMVHZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-7(5-10)6(8)9-4-2/h3,5H,1,4H2,2H3.
What are the key properties of ethyl N-ethenyl-N-methanethioylcarbamate?
ethyl N-ethenyl-N-methanethioylcarbamate has a molecular weight of 159.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethenyl-N-methanethioylcarbamate is sourced from PubChem (CID 137483779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).