methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate

C13H17NOS — CID 142092853

IUPACmethyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate
SMILESCS/C(C)=N/C(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-10(15)13(3,14-11(2)16-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b14-11+
InChIKeyRCCDZDASYLVESH-SDNWHVSQSA-N
MW235.35 g/mol
LogP3.27
Rot. Bonds3

About methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate

methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate (PubChem CID 142092853) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate
PubChem CID142092853
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Namemethyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate
SMILESCS/C(C)=N/C(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-10(15)13(3,14-11(2)16-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b14-11+
InChIKeyRCCDZDASYLVESH-SDNWHVSQSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate?
The IUPAC name of methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate (CID 142092853) is methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate.
What is the SMILES notation for methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate?
The canonical SMILES for methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate is CS/C(C)=N/C(C)(C(C)=O)c1ccccc1.
What is the InChIKey of methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate?
The InChIKey is RCCDZDASYLVESH-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(15)13(3,14-11(2)16-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b14-11+.
What are the key properties of methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate?
methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate has a molecular weight of 235.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate is sourced from PubChem (CID 142092853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).