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

C9H15N3O2S — CID 65212041

IUPAC(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(C)CC)C1=O
InChIInChI=1S/C9H15N3O2S/c1-3-5(2)12-7(13)4-6(8(12)14)15-9(10)11/h5-6H,3-4H2,1-2H3,(H3,10,11)
InChIKeyVDHDWGSKECXTFR-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.54
Rot. Bonds3

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

(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65212041) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65212041
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C(C)CC)C1=O
InChIInChI=1S/C9H15N3O2S/c1-3-5(2)12-7(13)4-6(8(12)14)15-9(10)11/h5-6H,3-4H2,1-2H3,(H3,10,11)
InChIKeyVDHDWGSKECXTFR-UHFFFAOYSA-N
XLogP0.54
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.54
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 (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (CID 65212041) is (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C(C)CC)C1=O.
What is the InChIKey of (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is VDHDWGSKECXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-5(2)12-7(13)4-6(8(12)14)15-9(10)11/h5-6H,3-4H2,1-2H3,(H3,10,11).
What are the key properties of (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 229.30 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).