O-ethyl N-carbamoylcarbamothioate

C4H8N2O2S — CID 54333945

IUPACO-ethyl N-carbamoylcarbamothioate
SMILESCCOC(=S)NC(N)=O
InChIInChI=1S/C4H8N2O2S/c1-2-8-4(9)6-3(5)7/h2H2,1H3,(H3,5,6,7,9)
InChIKeyTUCYKJMDTHJBPL-UHFFFAOYSA-N
MW148.19 g/mol
LogP-0.02
Rot. Bonds1

About O-ethyl N-carbamoylcarbamothioate

O-ethyl N-carbamoylcarbamothioate (PubChem CID 54333945) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is O-ethyl N-carbamoylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-carbamoylcarbamothioate
PubChem CID54333945
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC NameO-ethyl N-carbamoylcarbamothioate
SMILESCCOC(=S)NC(N)=O
InChIInChI=1S/C4H8N2O2S/c1-2-8-4(9)6-3(5)7/h2H2,1H3,(H3,5,6,7,9)
InChIKeyTUCYKJMDTHJBPL-UHFFFAOYSA-N
XLogP-0.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
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 O-ethyl N-carbamoylcarbamothioate?
The IUPAC name of O-ethyl N-carbamoylcarbamothioate (CID 54333945) is O-ethyl N-carbamoylcarbamothioate.
What is the SMILES notation for O-ethyl N-carbamoylcarbamothioate?
The canonical SMILES for O-ethyl N-carbamoylcarbamothioate is CCOC(=S)NC(N)=O.
What is the InChIKey of O-ethyl N-carbamoylcarbamothioate?
The InChIKey is TUCYKJMDTHJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-2-8-4(9)6-3(5)7/h2H2,1H3,(H3,5,6,7,9).
What are the key properties of O-ethyl N-carbamoylcarbamothioate?
O-ethyl N-carbamoylcarbamothioate has a molecular weight of 148.19 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-carbamoylcarbamothioate is sourced from PubChem (CID 54333945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).