1-ethoxyethyl carbamimidothioate

C5H12N2OS — CID 55290988

IUPAC1-ethoxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)OCC
InChIInChI=1S/C5H12N2OS/c1-3-8-4(2)9-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyQRYPLHKAQOWHRG-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds3

About 1-ethoxyethyl carbamimidothioate

1-ethoxyethyl carbamimidothioate (PubChem CID 55290988) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-ethoxyethyl carbamimidothioate.

Molecular Properties

Compound Name1-ethoxyethyl carbamimidothioate
PubChem CID55290988
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name1-ethoxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)OCC
InChIInChI=1S/C5H12N2OS/c1-3-8-4(2)9-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyQRYPLHKAQOWHRG-UHFFFAOYSA-N
XLogP1.00
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl carbamimidothioate?
The IUPAC name of 1-ethoxyethyl carbamimidothioate (CID 55290988) is 1-ethoxyethyl carbamimidothioate.
What is the SMILES notation for 1-ethoxyethyl carbamimidothioate?
The canonical SMILES for 1-ethoxyethyl carbamimidothioate is [H]/N=C(\N)SC(C)OCC.
What is the InChIKey of 1-ethoxyethyl carbamimidothioate?
The InChIKey is QRYPLHKAQOWHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-3-8-4(2)9-5(6)7/h4H,3H2,1-2H3,(H3,6,7).
What are the key properties of 1-ethoxyethyl carbamimidothioate?
1-ethoxyethyl carbamimidothioate has a molecular weight of 148.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl carbamimidothioate is sourced from PubChem (CID 55290988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).