O-ethyl N-prop-2-enoylcarbamothioate

C6H9NO2S — CID 91430056

IUPACO-ethyl N-prop-2-enoylcarbamothioate
SMILESC=CC(=O)NC(=S)OCC
InChIInChI=1S/C6H9NO2S/c1-3-5(8)7-6(10)9-4-2/h3H,1,4H2,2H3,(H,7,8,10)
InChIKeyYXTUANVBBKXKBQ-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.61
Rot. Bonds2

About O-ethyl N-prop-2-enoylcarbamothioate

O-ethyl N-prop-2-enoylcarbamothioate (PubChem CID 91430056) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is O-ethyl N-prop-2-enoylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-prop-2-enoylcarbamothioate
PubChem CID91430056
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameO-ethyl N-prop-2-enoylcarbamothioate
SMILESC=CC(=O)NC(=S)OCC
InChIInChI=1S/C6H9NO2S/c1-3-5(8)7-6(10)9-4-2/h3H,1,4H2,2H3,(H,7,8,10)
InChIKeyYXTUANVBBKXKBQ-UHFFFAOYSA-N
XLogP0.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl N-carbamoylcarbamothioate
CID 54333945
ethyl N-prop-2-enoylcarbamate;isocyanic acid
CID 88746229
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl N-[2-(prop-2-enoylamino)ethenyl]carbamate
CID 54134770
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
ethyl 2-hydroxy-2-(prop-2-enoylamino)acetate;methoxymethane
CID 18997976
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
CID 13494854
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-prop-2-enoylcarbamothioate?
The IUPAC name of O-ethyl N-prop-2-enoylcarbamothioate (CID 91430056) is O-ethyl N-prop-2-enoylcarbamothioate.
What is the SMILES notation for O-ethyl N-prop-2-enoylcarbamothioate?
The canonical SMILES for O-ethyl N-prop-2-enoylcarbamothioate is C=CC(=O)NC(=S)OCC.
What is the InChIKey of O-ethyl N-prop-2-enoylcarbamothioate?
The InChIKey is YXTUANVBBKXKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-5(8)7-6(10)9-4-2/h3H,1,4H2,2H3,(H,7,8,10).
What are the key properties of O-ethyl N-prop-2-enoylcarbamothioate?
O-ethyl N-prop-2-enoylcarbamothioate has a molecular weight of 159.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-prop-2-enoylcarbamothioate is sourced from PubChem (CID 91430056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).