O-ethyl N-acetyl-N-cyanocarbamothioate

C6H8N2O2S — CID 88770870

IUPACO-ethyl N-acetyl-N-cyanocarbamothioate
SMILESCCOC(=S)N(C#N)C(C)=O
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(11)8(4-7)5(2)9/h3H2,1-2H3
InChIKeyYXMFSSYMXBVPIB-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.64
Rot. Bonds1

About O-ethyl N-acetyl-N-cyanocarbamothioate

O-ethyl N-acetyl-N-cyanocarbamothioate (PubChem CID 88770870) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is O-ethyl N-acetyl-N-cyanocarbamothioate.

Molecular Properties

Compound NameO-ethyl N-acetyl-N-cyanocarbamothioate
PubChem CID88770870
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC NameO-ethyl N-acetyl-N-cyanocarbamothioate
SMILESCCOC(=S)N(C#N)C(C)=O
InChIInChI=1S/C6H8N2O2S/c1-3-10-6(11)8(4-7)5(2)9/h3H2,1-2H3
InChIKeyYXMFSSYMXBVPIB-UHFFFAOYSA-N
XLogP0.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;methanedithione
CID 88868108
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
(2-ethoxy-2-sulfanylideneethyl) acetate
CID 57317236
ethyl 2-cyanoacetate
CID 13007964

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-acetyl-N-cyanocarbamothioate?
The IUPAC name of O-ethyl N-acetyl-N-cyanocarbamothioate (CID 88770870) is O-ethyl N-acetyl-N-cyanocarbamothioate.
What is the SMILES notation for O-ethyl N-acetyl-N-cyanocarbamothioate?
The canonical SMILES for O-ethyl N-acetyl-N-cyanocarbamothioate is CCOC(=S)N(C#N)C(C)=O.
What is the InChIKey of O-ethyl N-acetyl-N-cyanocarbamothioate?
The InChIKey is YXMFSSYMXBVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-3-10-6(11)8(4-7)5(2)9/h3H2,1-2H3.
What are the key properties of O-ethyl N-acetyl-N-cyanocarbamothioate?
O-ethyl N-acetyl-N-cyanocarbamothioate has a molecular weight of 172.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-acetyl-N-cyanocarbamothioate is sourced from PubChem (CID 88770870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).