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

C10H17N3O2S — CID 65212040

IUPAC(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(CC)CC)C1=O
InChIInChI=1S/C10H17N3O2S/c1-3-6(4-2)13-8(14)5-7(9(13)15)16-10(11)12/h6-7H,3-5H2,1-2H3,(H3,11,12)
InChIKeyCDBUVIYHPWBGBP-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.93
Rot. Bonds4

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

(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate (PubChem CID 65212040) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate
PubChem CID65212040
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(CC)CC)C1=O
InChIInChI=1S/C10H17N3O2S/c1-3-6(4-2)13-8(14)5-7(9(13)15)16-10(11)12/h6-7H,3-5H2,1-2H3,(H3,11,12)
InChIKeyCDBUVIYHPWBGBP-UHFFFAOYSA-N
XLogP0.93
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.93
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
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
3-(2-Aminoethylsulfanyl)-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43638422
(1-Ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211554
(1-Cyclopropyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211610
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] carbamimidothioate
CID 65211731
(1-Cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211839
(1-Methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211840
(1-Cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211841
(1-Cyclopentyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211921

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate (CID 65212040) is (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C(CC)CC)C1=O.
What is the InChIKey of (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate?
The InChIKey is CDBUVIYHPWBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-6(4-2)13-8(14)5-7(9(13)15)16-10(11)12/h6-7H,3-5H2,1-2H3,(H3,11,12).
What are the key properties of (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate?
(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate has a molecular weight of 243.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65212040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).