3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one

C11H18N2OS — CID 116551747

IUPAC3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
SMILESCC(N)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C11H18N2OS/c1-7(12)8(14)5-10-13-9(6-15-10)11(2,3)4/h6-7H,5,12H2,1-4H3
InChIKeyXVIQCTYNOYILDJ-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.90
Rot. Bonds3

About 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one

3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 116551747) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID116551747
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
SMILESCC(N)C(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C11H18N2OS/c1-7(12)8(14)5-10-13-9(6-15-10)11(2,3)4/h6-7H,5,12H2,1-4H3
InChIKeyXVIQCTYNOYILDJ-UHFFFAOYSA-N
XLogP1.90
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
CID 79819953
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
CID 116563946
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one (CID 116551747) is 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one is CC(N)C(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is XVIQCTYNOYILDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7(12)8(14)5-10-13-9(6-15-10)11(2,3)4/h6-7H,5,12H2,1-4H3.
What are the key properties of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one?
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 226.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 116551747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).