4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one

C9H16N2O2S — CID 106380758

IUPAC4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-9(2,13)3-4-10-5-7-6-14-8(12)11-7/h6,10,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyGKGADCSWUWIQOZ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.69
Rot. Bonds5

About 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380758) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380758
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-9(2,13)3-4-10-5-7-6-14-8(12)11-7/h6,10,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyGKGADCSWUWIQOZ-UHFFFAOYSA-N
XLogP0.69
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methylbutyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 65114801
4-[[(3-methoxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379634
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748
4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106379858
4-[(3-methylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379884
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379990
4-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380064
4-[(2-methylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380386
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380436
4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380741
4-[[(3-hydroxy-2-methylpropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380863
4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381005

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106380758) is 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one is CC(C)(O)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is GKGADCSWUWIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(2,13)3-4-10-5-7-6-14-8(12)11-7/h6,10,13H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 216.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).