2-(2-hydroxyethoxy)ethyl carbamimidothioate

C5H12N2O2S — CID 65212281

IUPAC2-(2-hydroxyethoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOCCO
InChIInChI=1S/C5H12N2O2S/c6-5(7)10-4-3-9-2-1-8/h8H,1-4H2,(H3,6,7)
InChIKeyQQBPGNBUQIKJFK-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.38
Rot. Bonds5

About 2-(2-hydroxyethoxy)ethyl carbamimidothioate

2-(2-hydroxyethoxy)ethyl carbamimidothioate (PubChem CID 65212281) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl carbamimidothioate
PubChem CID65212281
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name2-(2-hydroxyethoxy)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOCCO
InChIInChI=1S/C5H12N2O2S/c6-5(7)10-4-3-9-2-1-8/h8H,1-4H2,(H3,6,7)
InChIKeyQQBPGNBUQIKJFK-UHFFFAOYSA-N
XLogP-0.38
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(2-hydroxyethoxy)ethyl carbamimidothioate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl carbamimidothioate (CID 65212281) is 2-(2-hydroxyethoxy)ethyl carbamimidothioate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl carbamimidothioate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl carbamimidothioate is [H]/N=C(\N)SCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl carbamimidothioate?
The InChIKey is QQBPGNBUQIKJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-5(7)10-4-3-9-2-1-8/h8H,1-4H2,(H3,6,7).
What are the key properties of 2-(2-hydroxyethoxy)ethyl carbamimidothioate?
2-(2-hydroxyethoxy)ethyl carbamimidothioate has a molecular weight of 164.23 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl carbamimidothioate is sourced from PubChem (CID 65212281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).