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

C9H16N2OS2 — CID 20648670

IUPAC2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
SMILESCNCC(=S)N1C(C=O)CSC1(C)C
InChIInChI=1S/C9H16N2OS2/c1-9(2)11(8(13)4-10-3)7(5-12)6-14-9/h5,7,10H,4,6H2,1-3H3
InChIKeyLCKHFQJEBQLXFK-UHFFFAOYSA-N
MW232.37 g/mol
LogP0.89
Rot. Bonds3

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

2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde (PubChem CID 20648670) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
PubChem CID20648670
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde
SMILESCNCC(=S)N1C(C=O)CSC1(C)C
InChIInChI=1S/C9H16N2OS2/c1-9(2)11(8(13)4-10-3)7(5-12)6-14-9/h5,7,10H,4,6H2,1-3H3
InChIKeyLCKHFQJEBQLXFK-UHFFFAOYSA-N
XLogP0.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.89
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 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde (CID 20648670) is 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde is CNCC(=S)N1C(C=O)CSC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
The InChIKey is LCKHFQJEBQLXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-9(2)11(8(13)4-10-3)7(5-12)6-14-9/h5,7,10H,4,6H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde?
2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde has a molecular weight of 232.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(methylamino)ethanethioyl]-1,3-thiazolidine-4-carbaldehyde is sourced from PubChem (CID 20648670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).