4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one

C11H18N2OS — CID 103071947

IUPAC4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CNCCC)Cn1c(C)csc1=O
InChIInChI=1S/C11H18N2OS/c1-4-5-12-6-9(2)7-13-10(3)8-15-11(13)14/h8,12H,2,4-7H2,1,3H3
InChIKeyNXOSYWBAYSYNDF-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.77
Rot. Bonds6

About 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one

4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one (PubChem CID 103071947) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one
PubChem CID103071947
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CNCCC)Cn1c(C)csc1=O
InChIInChI=1S/C11H18N2OS/c1-4-5-12-6-9(2)7-13-10(3)8-15-11(13)14/h8,12H,2,4-7H2,1,3H3
InChIKeyNXOSYWBAYSYNDF-UHFFFAOYSA-N
XLogP1.77
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one (CID 103071947) is 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one is C=C(CNCCC)Cn1c(C)csc1=O.
What is the InChIKey of 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one?
The InChIKey is NXOSYWBAYSYNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-5-12-6-9(2)7-13-10(3)8-15-11(13)14/h8,12H,2,4-7H2,1,3H3.
What are the key properties of 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one?
4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one has a molecular weight of 226.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one is sourced from PubChem (CID 103071947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).