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

C6H12N2O2S2 — CID 43620071

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCS1(=O)=O
InChIInChI=1S/C6H12N2O2S2/c7-6(11)2-4-8-3-1-5-12(8,9)10/h1-5H2,(H2,7,11)
InChIKeyQZCCIUUXKLSHLG-UHFFFAOYSA-N
MW208.31 g/mol
LogP-0.30
Rot. Bonds3

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

3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide (PubChem CID 43620071) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide
PubChem CID43620071
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCS1(=O)=O
InChIInChI=1S/C6H12N2O2S2/c7-6(11)2-4-8-3-1-5-12(8,9)10/h1-5H2,(H2,7,11)
InChIKeyQZCCIUUXKLSHLG-UHFFFAOYSA-N
XLogP-0.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-0.30
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)propanethioamide?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide (CID 43620071) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide is NC(=S)CCN1CCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide?
The InChIKey is QZCCIUUXKLSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c7-6(11)2-4-8-3-1-5-12(8,9)10/h1-5H2,(H2,7,11).
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanethioamide has a molecular weight of 208.31 g/mol, XLogP of -0.30, 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)propanethioamide is sourced from PubChem (CID 43620071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).