O-ethyl N-methylcarbamothioate

C4H9NOS — CID 5365210

IUPACO-ethyl N-methylcarbamothioate
SMILESCCOC(=S)NC
InChIInChI=1S/C4H9NOS/c1-3-6-4(7)5-2/h3H2,1-2H3,(H,5,7)
InChIKeyPTQVKYJDNZLWCR-UHFFFAOYSA-N
MW119.19 g/mol
LogP0.53
Rot. Bonds1

About O-ethyl N-methylcarbamothioate

O-ethyl N-methylcarbamothioate (PubChem CID 5365210) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is O-ethyl N-methylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-methylcarbamothioate
PubChem CID5365210
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC NameO-ethyl N-methylcarbamothioate
SMILESCCOC(=S)NC
InChIInChI=1S/C4H9NOS/c1-3-6-4(7)5-2/h3H2,1-2H3,(H,5,7)
InChIKeyPTQVKYJDNZLWCR-UHFFFAOYSA-N
XLogP0.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 O-ethyl N-methylcarbamothioate?
The IUPAC name of O-ethyl N-methylcarbamothioate (CID 5365210) is O-ethyl N-methylcarbamothioate.
What is the SMILES notation for O-ethyl N-methylcarbamothioate?
The canonical SMILES for O-ethyl N-methylcarbamothioate is CCOC(=S)NC.
What is the InChIKey of O-ethyl N-methylcarbamothioate?
The InChIKey is PTQVKYJDNZLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3-6-4(7)5-2/h3H2,1-2H3,(H,5,7).
What are the key properties of O-ethyl N-methylcarbamothioate?
O-ethyl N-methylcarbamothioate has a molecular weight of 119.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-methylcarbamothioate is sourced from PubChem (CID 5365210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).