(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate

C8H13N3O2S — CID 65212278

IUPAC(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C8H13N3O2S/c1-4(2)11-6(12)3-5(7(11)13)14-8(9)10/h4-5H,3H2,1-2H3,(H3,9,10)
InChIKeyFWPOIGWVWJEECG-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.15
Rot. Bonds2

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

(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate (PubChem CID 65212278) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate
PubChem CID65212278
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C8H13N3O2S/c1-4(2)11-6(12)3-5(7(11)13)14-8(9)10/h4-5H,3H2,1-2H3,(H3,9,10)
InChIKeyFWPOIGWVWJEECG-UHFFFAOYSA-N
XLogP0.15
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
Carbamimidothioic acid, 2-methyl-2-(2-oxo-1-pyrrolidinyl)propyl ester, monohydrochloride
CID 3088186
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
CID 137318713
CID 137318713
1-Ethyl-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
CID 118150980
N-ethyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide;methane
CID 174546042
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916
(1-Ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211554
(1-Cyclopropyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211610

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate (CID 65212278) is (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate?
The InChIKey is FWPOIGWVWJEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4(2)11-6(12)3-5(7(11)13)14-8(9)10/h4-5H,3H2,1-2H3,(H3,9,10).
What are the key properties of (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate?
(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate has a molecular weight of 215.28 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65212278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).