3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde

C7H12N2OS2 — CID 20648855

IUPAC3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
SMILESCNCC(=S)N1CSCC1C=O
InChIInChI=1S/C7H12N2OS2/c1-8-2-7(11)9-5-12-4-6(9)3-10/h3,6,8H,2,4-5H2,1H3
InChIKeyUPGLLIXODVFLML-UHFFFAOYSA-N
MW204.32 g/mol
LogP0.11
Rot. Bonds3

About 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde

3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde (PubChem CID 20648855) has the molecular formula C7H12N2OS2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
PubChem CID20648855
Molecular FormulaC7H12N2OS2
Molecular Weight204.32 g/mol
Exact Mass204.04
IUPAC Name3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
SMILESCNCC(=S)N1CSCC1C=O
InChIInChI=1S/C7H12N2OS2/c1-8-2-7(11)9-5-12-4-6(9)3-10/h3,6,8H,2,4-5H2,1H3
InChIKeyUPGLLIXODVFLML-UHFFFAOYSA-N
XLogP0.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The IUPAC name of 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde (CID 20648855) is 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde.
What is the SMILES notation for 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The canonical SMILES for 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde is CNCC(=S)N1CSCC1C=O.
What is the InChIKey of 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The InChIKey is UPGLLIXODVFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS2/c1-8-2-7(11)9-5-12-4-6(9)3-10/h3,6,8H,2,4-5H2,1H3.
What are the key properties of 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde has a molecular weight of 204.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde is sourced from PubChem (CID 20648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).