1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one

C8H12N2OS — CID 82406553

IUPAC1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one
SMILESCc1cnc(CCC(=O)CN)s1
InChIInChI=1S/C8H12N2OS/c1-6-5-10-8(12-6)3-2-7(11)4-9/h5H,2-4,9H2,1H3
InChIKeyYCJKGGASTYUAQJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.91
Rot. Bonds4

About 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one

1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 82406553) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID82406553
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one
SMILESCc1cnc(CCC(=O)CN)s1
InChIInChI=1S/C8H12N2OS/c1-6-5-10-8(12-6)3-2-7(11)4-9/h5H,2-4,9H2,1H3
InChIKeyYCJKGGASTYUAQJ-UHFFFAOYSA-N
XLogP0.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one (CID 82406553) is 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one is Cc1cnc(CCC(=O)CN)s1.
What is the InChIKey of 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is YCJKGGASTYUAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6-5-10-8(12-6)3-2-7(11)4-9/h5H,2-4,9H2,1H3.
What are the key properties of 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one?
1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 184.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(5-methyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 82406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).