3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide

C8H12N2O2S — CID 61238117

IUPAC3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide
SMILESCC1CC(=O)N(CCC(N)=S)C1=O
InChIInChI=1S/C8H12N2O2S/c1-5-4-7(11)10(8(5)12)3-2-6(9)13/h5H,2-4H2,1H3,(H2,9,13)
InChIKeyHHNFFINTJPPFSP-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.06
Rot. Bonds3

About 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide

3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide (PubChem CID 61238117) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide
PubChem CID61238117
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide
SMILESCC1CC(=O)N(CCC(N)=S)C1=O
InChIInChI=1S/C8H12N2O2S/c1-5-4-7(11)10(8(5)12)3-2-6(9)13/h5H,2-4H2,1H3,(H2,9,13)
InChIKeyHHNFFINTJPPFSP-UHFFFAOYSA-N
XLogP0.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide (CID 61238117) is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide is CC1CC(=O)N(CCC(N)=S)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide?
The InChIKey is HHNFFINTJPPFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-4-7(11)10(8(5)12)3-2-6(9)13/h5H,2-4H2,1H3,(H2,9,13).
What are the key properties of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide?
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide has a molecular weight of 200.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide is sourced from PubChem (CID 61238117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).