(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate

C8H13N3O2S — CID 65212223

IUPAC(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(CCC)C1=O
InChIInChI=1S/C8H13N3O2S/c1-2-3-11-6(12)4-5(7(11)13)14-8(9)10/h5H,2-4H2,1H3,(H3,9,10)
InChIKeyBGRSOLOBRRIZDS-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.15
Rot. Bonds3

About (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate

(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate (PubChem CID 65212223) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate
PubChem CID65212223
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(CCC)C1=O
InChIInChI=1S/C8H13N3O2S/c1-2-3-11-6(12)4-5(7(11)13)14-8(9)10/h5H,2-4H2,1H3,(H3,9,10)
InChIKeyBGRSOLOBRRIZDS-UHFFFAOYSA-N
XLogP0.15
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate (CID 65212223) is (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(CCC)C1=O.
What is the InChIKey of (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate?
The InChIKey is BGRSOLOBRRIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-2-3-11-6(12)4-5(7(11)13)14-8(9)10/h5H,2-4H2,1H3,(H3,9,10).
What are the key properties of (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate?
(2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate has a molecular weight of 215.28 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).