(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

C7H11N3O2S — CID 65211554

IUPAC(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(CC)C1=O
InChIInChI=1S/C7H11N3O2S/c1-2-10-5(11)3-4(6(10)12)13-7(8)9/h4H,2-3H2,1H3,(H3,8,9)
InChIKeyPCELNLPYGJGJLR-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.24
Rot. Bonds2

About (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65211554) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65211554
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(CC)C1=O
InChIInChI=1S/C7H11N3O2S/c1-2-10-5(11)3-4(6(10)12)13-7(8)9/h4H,2-3H2,1H3,(H3,8,9)
InChIKeyPCELNLPYGJGJLR-UHFFFAOYSA-N
XLogP-0.24
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.24
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'}

Analyze (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
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
2-(3-Methyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
CID 87738650
1-Ethyl-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
CID 118150980
3-(1-Aminoethylsulfanyl)-1-methylpyrrolidine-2,5-dione
CID 134402694
[N-methyl-C-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylcarbonimidoyl]azanide;yttrium
CID 157566151
N-ethyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide;methane
CID 174546042

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (CID 65211554) is (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(CC)C1=O.
What is the InChIKey of (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is PCELNLPYGJGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-10-5(11)3-4(6(10)12)13-7(8)9/h4H,2-3H2,1H3,(H3,8,9).
What are the key properties of (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
(1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 201.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65211554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).