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

C9H14N2OS — CID 131207424

IUPAC2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one
SMILESCC(C)(C)C(N)C(=O)c1cscn1
InChIInChI=1S/C9H14N2OS/c1-9(2,3)8(10)7(12)6-4-13-5-11-6/h4-5,8H,10H2,1-3H3
InChIKeyLSONHXMODJITGA-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.70
Rot. Bonds2

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

2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one (PubChem CID 131207424) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one
PubChem CID131207424
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one
SMILESCC(C)(C)C(N)C(=O)c1cscn1
InChIInChI=1S/C9H14N2OS/c1-9(2,3)8(10)7(12)6-4-13-5-11-6/h4-5,8H,10H2,1-3H3
InChIKeyLSONHXMODJITGA-UHFFFAOYSA-N
XLogP1.70
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one (CID 131207424) is 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one is CC(C)(C)C(N)C(=O)c1cscn1.
What is the InChIKey of 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one?
The InChIKey is LSONHXMODJITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2,3)8(10)7(12)6-4-13-5-11-6/h4-5,8H,10H2,1-3H3.
What are the key properties of 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one?
2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one has a molecular weight of 198.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 131207424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).