5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one

C9H14N2OS — CID 82505857

IUPAC5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one
SMILESC=C(C)Cn1c(C)c(CN)sc1=O
InChIInChI=1S/C9H14N2OS/c1-6(2)5-11-7(3)8(4-10)13-9(11)12/h1,4-5,10H2,2-3H3
InChIKeyJPKKUCIBVQQDFF-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.25
Rot. Bonds3

About 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one

5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one (PubChem CID 82505857) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one
PubChem CID82505857
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one
SMILESC=C(C)Cn1c(C)c(CN)sc1=O
InChIInChI=1S/C9H14N2OS/c1-6(2)5-11-7(3)8(4-10)13-9(11)12/h1,4-5,10H2,2-3H3
InChIKeyJPKKUCIBVQQDFF-UHFFFAOYSA-N
XLogP1.25
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one?
The IUPAC name of 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one (CID 82505857) is 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one.
What is the SMILES notation for 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one?
The canonical SMILES for 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one is C=C(C)Cn1c(C)c(CN)sc1=O.
What is the InChIKey of 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one?
The InChIKey is JPKKUCIBVQQDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(2)5-11-7(3)8(4-10)13-9(11)12/h1,4-5,10H2,2-3H3.
What are the key properties of 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one?
5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-methyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one is sourced from PubChem (CID 82505857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).