[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate

C7H9N5OS — CID 65211793

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ncccn1
InChIInChI=1S/C7H9N5OS/c8-6(9)14-4-5(13)12-7-10-2-1-3-11-7/h1-3H,4H2,(H3,8,9)(H,10,11,12,13)
InChIKeyQNKNGZIZOKAXDY-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.04
Rot. Bonds3

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate (PubChem CID 65211793) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
PubChem CID65211793
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ncccn1
InChIInChI=1S/C7H9N5OS/c8-6(9)14-4-5(13)12-7-10-2-1-3-11-7/h1-3H,4H2,(H3,8,9)(H,10,11,12,13)
InChIKeyQNKNGZIZOKAXDY-UHFFFAOYSA-N
XLogP0.04
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate (CID 65211793) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate?
The InChIKey is QNKNGZIZOKAXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c8-6(9)14-4-5(13)12-7-10-2-1-3-11-7/h1-3H,4H2,(H3,8,9)(H,10,11,12,13).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate has a molecular weight of 211.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 65211793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).