4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one

C9H16N2O2S — CID 106380913

IUPAC4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)OCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-7(2)13-4-3-10-5-8-6-14-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyTUCFPCNRJQPEGD-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.95
Rot. Bonds6

About 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one

4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380913) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380913
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)OCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-7(2)13-4-3-10-5-8-6-14-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyTUCFPCNRJQPEGD-UHFFFAOYSA-N
XLogP0.95
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380913) is 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one is CC(C)OCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is TUCFPCNRJQPEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)13-4-3-10-5-8-6-14-9(12)11-8/h6-7,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 216.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yloxyethylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).