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

C7H10N2OS — CID 13040576

IUPAC1-(2-amino-1,3-thiazol-4-yl)butan-1-one
SMILESCCCC(=O)c1csc(N)n1
InChIInChI=1S/C7H10N2OS/c1-2-3-6(10)5-4-11-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
InChIKeyBWUZHCFDNHJEJI-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.71
Rot. Bonds3

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

1-(2-amino-1,3-thiazol-4-yl)butan-1-one (PubChem CID 13040576) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-(2-amino-1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-amino-1,3-thiazol-4-yl)butan-1-one
PubChem CID13040576
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name1-(2-amino-1,3-thiazol-4-yl)butan-1-one
SMILESCCCC(=O)c1csc(N)n1
InChIInChI=1S/C7H10N2OS/c1-2-3-6(10)5-4-11-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
InChIKeyBWUZHCFDNHJEJI-UHFFFAOYSA-N
XLogP1.71
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 1-(2-amino-1,3-thiazol-4-yl)butan-1-one (CID 13040576) is 1-(2-amino-1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(2-amino-1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 1-(2-amino-1,3-thiazol-4-yl)butan-1-one is CCCC(=O)c1csc(N)n1.
What is the InChIKey of 1-(2-amino-1,3-thiazol-4-yl)butan-1-one?
The InChIKey is BWUZHCFDNHJEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-3-6(10)5-4-11-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9).
What are the key properties of 1-(2-amino-1,3-thiazol-4-yl)butan-1-one?
1-(2-amino-1,3-thiazol-4-yl)butan-1-one has a molecular weight of 170.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 13040576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).