3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide

C7H14N2O2S2 — CID 60913158

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCS1(=O)=O
InChIInChI=1S/C7H14N2O2S2/c1-6(5-7(8)12)9-3-2-4-13(9,10)11/h6H,2-5H2,1H3,(H2,8,12)
InChIKeyYOHRQLUJDDHFPD-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.09
Rot. Bonds3

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide

3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide (PubChem CID 60913158) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
PubChem CID60913158
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCS1(=O)=O
InChIInChI=1S/C7H14N2O2S2/c1-6(5-7(8)12)9-3-2-4-13(9,10)11/h6H,2-5H2,1H3,(H2,8,12)
InChIKeyYOHRQLUJDDHFPD-UHFFFAOYSA-N
XLogP0.09
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide (CID 60913158) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide is CC(CC(N)=S)N1CCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The InChIKey is YOHRQLUJDDHFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-6(5-7(8)12)9-3-2-4-13(9,10)11/h6H,2-5H2,1H3,(H2,8,12).
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide has a molecular weight of 222.33 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide is sourced from PubChem (CID 60913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).