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

C12H20N2OS — CID 103071946

IUPAC3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one
SMILESC=C(CNC(C)(C)C)Cn1c(C)csc1=O
InChIInChI=1S/C12H20N2OS/c1-9(6-13-12(3,4)5)7-14-10(2)8-16-11(14)15/h8,13H,1,6-7H2,2-5H3
InChIKeyCJTQGGDUPMNLQN-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.16
Rot. Bonds4

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

3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 103071946) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one
PubChem CID103071946
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one
SMILESC=C(CNC(C)(C)C)Cn1c(C)csc1=O
InChIInChI=1S/C12H20N2OS/c1-9(6-13-12(3,4)5)7-14-10(2)8-16-11(14)15/h8,13H,1,6-7H2,2-5H3
InChIKeyCJTQGGDUPMNLQN-UHFFFAOYSA-N
XLogP2.16
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one
CID 61388131
N-(2-hydroxy-2-methylpropyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 65109590
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione
CID 103072944
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethanethioamide
CID 43287094
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 113476055
(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 61144249
3-[ethyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 61008566
N-(4-hydroxy-2,2-dimethylbutyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 103772455
tert-butyl N-[2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]ethyl]carbamate
CID 86853820
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
CID 103071721
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 79291135
2-methyl-2-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 62819547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one (CID 103071946) is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one is C=C(CNC(C)(C)C)Cn1c(C)csc1=O.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is CJTQGGDUPMNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(6-13-12(3,4)5)7-14-10(2)8-16-11(14)15/h8,13H,1,6-7H2,2-5H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one?
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 240.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 103071946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).