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

C9H16N2O2S — CID 20648930

IUPAC4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde
SMILESCNCC(=O)N1C(C=O)SCC1(C)C
InChIInChI=1S/C9H16N2O2S/c1-9(2)6-14-8(5-12)11(9)7(13)4-10-3/h5,8,10H,4,6H2,1-3H3
InChIKeyUSMRLBGQKCJURQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.08
Rot. Bonds3

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

4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde (PubChem CID 20648930) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde
PubChem CID20648930
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde
SMILESCNCC(=O)N1C(C=O)SCC1(C)C
InChIInChI=1S/C9H16N2O2S/c1-9(2)6-14-8(5-12)11(9)7(13)4-10-3/h5,8,10H,4,6H2,1-3H3
InChIKeyUSMRLBGQKCJURQ-UHFFFAOYSA-N
XLogP0.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde?
The IUPAC name of 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde (CID 20648930) is 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde.
What is the SMILES notation for 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde?
The canonical SMILES for 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde is CNCC(=O)N1C(C=O)SCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde?
The InChIKey is USMRLBGQKCJURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(2)6-14-8(5-12)11(9)7(13)4-10-3/h5,8,10H,4,6H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde?
4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde has a molecular weight of 216.31 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-(methylamino)acetyl]-1,3-thiazolidine-2-carbaldehyde is sourced from PubChem (CID 20648930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).