1-(4-methylphenyl)ethenyl N-methylethanimidothioate

C12H15NS — CID 90743925

IUPAC1-(4-methylphenyl)ethenyl N-methylethanimidothioate
SMILESC=C(S/C(C)=N/C)c1ccc(C)cc1
InChIInChI=1S/C12H15NS/c1-9-5-7-12(8-6-9)10(2)14-11(3)13-4/h5-8H,2H2,1,3-4H3/b13-11+
InChIKeyNOQMYQKXKBDPPQ-ACCUITESSA-N
MW205.33 g/mol
LogP3.75
Rot. Bonds2

About 1-(4-methylphenyl)ethenyl N-methylethanimidothioate

1-(4-methylphenyl)ethenyl N-methylethanimidothioate (PubChem CID 90743925) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethenyl N-methylethanimidothioate.

Molecular Properties

Compound Name1-(4-methylphenyl)ethenyl N-methylethanimidothioate
PubChem CID90743925
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name1-(4-methylphenyl)ethenyl N-methylethanimidothioate
SMILESC=C(S/C(C)=N/C)c1ccc(C)cc1
InChIInChI=1S/C12H15NS/c1-9-5-7-12(8-6-9)10(2)14-11(3)13-4/h5-8H,2H2,1,3-4H3/b13-11+
InChIKeyNOQMYQKXKBDPPQ-ACCUITESSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-methylphenyl)ethenyl N-methylethanimidothioate?
The IUPAC name of 1-(4-methylphenyl)ethenyl N-methylethanimidothioate (CID 90743925) is 1-(4-methylphenyl)ethenyl N-methylethanimidothioate.
What is the SMILES notation for 1-(4-methylphenyl)ethenyl N-methylethanimidothioate?
The canonical SMILES for 1-(4-methylphenyl)ethenyl N-methylethanimidothioate is C=C(S/C(C)=N/C)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)ethenyl N-methylethanimidothioate?
The InChIKey is NOQMYQKXKBDPPQ-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NS/c1-9-5-7-12(8-6-9)10(2)14-11(3)13-4/h5-8H,2H2,1,3-4H3/b13-11+.
What are the key properties of 1-(4-methylphenyl)ethenyl N-methylethanimidothioate?
1-(4-methylphenyl)ethenyl N-methylethanimidothioate has a molecular weight of 205.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethenyl N-methylethanimidothioate is sourced from PubChem (CID 90743925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).