[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate

C9H14N4O3S — CID 65211659

IUPAC[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(=O)CN1CCCC1=O
InChIInChI=1S/C9H14N4O3S/c10-9(11)17-5-7(15)12-6(14)4-13-3-1-2-8(13)16/h1-5H2,(H3,10,11)(H,12,14,15)
InChIKeyBIIUGCXPSUPSDT-UHFFFAOYSA-N
MW258.30 g/mol
LogP-1.12
Rot. Bonds4

About [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate

[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate (PubChem CID 65211659) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate
PubChem CID65211659
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(=O)CN1CCCC1=O
InChIInChI=1S/C9H14N4O3S/c10-9(11)17-5-7(15)12-6(14)4-13-3-1-2-8(13)16/h1-5H2,(H3,10,11)(H,12,14,15)
InChIKeyBIIUGCXPSUPSDT-UHFFFAOYSA-N
XLogP-1.12
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-1.12
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-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate (CID 65211659) is [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NC(=O)CN1CCCC1=O.
What is the InChIKey of [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate?
The InChIKey is BIIUGCXPSUPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c10-9(11)17-5-7(15)12-6(14)4-13-3-1-2-8(13)16/h1-5H2,(H3,10,11)(H,12,14,15).
What are the key properties of [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate?
[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate has a molecular weight of 258.30 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl] carbamimidothioate is sourced from PubChem (CID 65211659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).