(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate

C5H8N4O2S — CID 77060696

IUPAC(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate
SMILESNN=C(N)SC1CC(=O)NC1=O
InChIInChI=1S/C5H8N4O2S/c6-5(9-7)12-2-1-3(10)8-4(2)11/h2H,1,7H2,(H2,6,9)(H,8,10,11)
InChIKeyJWGYEYFAEJSHMP-UHFFFAOYSA-N
MW188.21 g/mol
LogP-1.68
Rot. Bonds1

About (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate

(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate (PubChem CID 77060696) has the molecular formula C5H8N4O2S and a molecular weight of 188.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate
PubChem CID77060696
Molecular FormulaC5H8N4O2S
Molecular Weight188.21 g/mol
Exact Mass188.04
IUPAC Name(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate
SMILESNN=C(N)SC1CC(=O)NC1=O
InChIInChI=1S/C5H8N4O2S/c6-5(9-7)12-2-1-3(10)8-4(2)11/h2H,1,7H2,(H2,6,9)(H,8,10,11)
InChIKeyJWGYEYFAEJSHMP-UHFFFAOYSA-N
XLogP-1.68
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate (CID 77060696) is (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate is NN=C(N)SC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate?
The InChIKey is JWGYEYFAEJSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2S/c6-5(9-7)12-2-1-3(10)8-4(2)11/h2H,1,7H2,(H2,6,9)(H,8,10,11).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate?
(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate has a molecular weight of 188.21 g/mol, XLogP of -1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77060696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).