4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one

C9H14N2OS — CID 106380868

IUPAC4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one
SMILESC=C(C)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h6,10H,1,3-5H2,2H3,(H,11,12)
InChIKeySALNJIIZZZLXJV-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.49
Rot. Bonds5

About 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one

4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380868) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380868
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one
SMILESC=C(C)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h6,10H,1,3-5H2,2H3,(H,11,12)
InChIKeySALNJIIZZZLXJV-UHFFFAOYSA-N
XLogP1.49
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380868) is 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one is C=C(C)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is SALNJIIZZZLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h6,10H,1,3-5H2,2H3,(H,11,12).
What are the key properties of 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbut-3-enylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).