[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate

C8H10N4O2S — CID 65211850

IUPAC[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(=O)c1ccc[nH]1
InChIInChI=1S/C8H10N4O2S/c9-8(10)15-4-6(13)12-7(14)5-2-1-3-11-5/h1-3,11H,4H2,(H3,9,10)(H,12,13,14)
InChIKeyOGILXOROQMRDNH-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.10
Rot. Bonds3

About [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate

[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate (PubChem CID 65211850) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
PubChem CID65211850
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(=O)c1ccc[nH]1
InChIInChI=1S/C8H10N4O2S/c9-8(10)15-4-6(13)12-7(14)5-2-1-3-11-5/h1-3,11H,4H2,(H3,9,10)(H,12,13,14)
InChIKeyOGILXOROQMRDNH-UHFFFAOYSA-N
XLogP-0.10
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate (CID 65211850) is [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate?
The InChIKey is OGILXOROQMRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c9-8(10)15-4-6(13)12-7(14)5-2-1-3-11-5/h1-3,11H,4H2,(H3,9,10)(H,12,13,14).
What are the key properties of [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate?
[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate has a molecular weight of 226.26 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 65211850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).