1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one

C11H17N3OS — CID 4712067

IUPAC1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESC=CCNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C11H17N3OS/c1-5-6-13-10-14-9(12)7(16-10)8(15)11(2,3)4/h5H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyPLQYNFCLDJYGTQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one

1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 4712067) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID4712067
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESC=CCNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C11H17N3OS/c1-5-6-13-10-14-9(12)7(16-10)8(15)11(2,3)4/h5H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyPLQYNFCLDJYGTQ-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one (CID 4712067) is 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one is C=CCNc1nc(N)c(C(=O)C(C)(C)C)s1.
What is the InChIKey of 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PLQYNFCLDJYGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-5-6-13-10-14-9(12)7(16-10)8(15)11(2,3)4/h5H,1,6,12H2,2-4H3,(H,13,14).
What are the key properties of 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 239.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 4712067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).