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

C9H16N2O2S — CID 106379748

IUPAC4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)C(C)(C)O
InChIInChI=1S/C9H16N2O2S/c1-6(9(2,3)13)10-4-7-5-14-8(12)11-7/h5-6,10,13H,4H2,1-3H3,(H,11,12)
InChIKeyBNVGXETXSNAWTN-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.69
Rot. Bonds4

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

4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379748) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379748
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)C(C)(C)O
InChIInChI=1S/C9H16N2O2S/c1-6(9(2,3)13)10-4-7-5-14-8(12)11-7/h5-6,10,13H,4H2,1-3H3,(H,11,12)
InChIKeyBNVGXETXSNAWTN-UHFFFAOYSA-N
XLogP0.69
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

4-[(3-methylbutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380474
N-tert-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 114181405
N-(2-methylbutan-2-yl)-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106380948
N,N-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106380790
4-[[1-(2-hydroxyphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181361
N-ethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106381107
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
N-(methylcarbamoyl)-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106380803
2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
CID 106379532
4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181251
4-[(dicyclopropylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379744
N-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 106380942

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379748) is 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)C(C)(C)O.
What is the InChIKey of 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BNVGXETXSNAWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6(9(2,3)13)10-4-7-5-14-8(12)11-7/h5-6,10,13H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 216.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).