3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide

C10H17N3O2S4 — CID 174026171

IUPAC3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide
SMILESCC(C)N1C(=O)CC(SCCC(N)=NS(=S)S)C1=O
InChIInChI=1S/C10H17N3O2S4/c1-6(2)13-9(14)5-7(10(13)15)18-4-3-8(11)12-19(16)17/h6-7H,3-5H2,1-2H3,(H2,11,12)(H,16,17)
InChIKeyYKHXDIFPZIKZOT-UHFFFAOYSA-N
MW339.53 g/mol
LogP0.84
Rot. Bonds6

About 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide

3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide (PubChem CID 174026171) has the molecular formula C10H17N3O2S4 and a molecular weight of 339.53 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide.

Molecular Properties

Compound Name3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide
PubChem CID174026171
Molecular FormulaC10H17N3O2S4
Molecular Weight339.53 g/mol
Exact Mass339.02
IUPAC Name3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide
SMILESCC(C)N1C(=O)CC(SCCC(N)=NS(=S)S)C1=O
InChIInChI=1S/C10H17N3O2S4/c1-6(2)13-9(14)5-7(10(13)15)18-4-3-8(11)12-19(16)17/h6-7H,3-5H2,1-2H3,(H2,11,12)(H,16,17)
InChIKeyYKHXDIFPZIKZOT-UHFFFAOYSA-N
XLogP0.84
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide?
The IUPAC name of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide (CID 174026171) is 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide.
What is the SMILES notation for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide?
The canonical SMILES for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide is CC(C)N1C(=O)CC(SCCC(N)=NS(=S)S)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide?
The InChIKey is YKHXDIFPZIKZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S4/c1-6(2)13-9(14)5-7(10(13)15)18-4-3-8(11)12-19(16)17/h6-7H,3-5H2,1-2H3,(H2,11,12)(H,16,17).
What are the key properties of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide?
3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide has a molecular weight of 339.53 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide is sourced from PubChem (CID 174026171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).