methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate

C15H16N2OS — CID 146277101

IUPACmethyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2ccccc2)SC)nc1
InChIInChI=1S/C15H16N2OS/c1-3-18-13-9-10-14(16-11-13)15(19-2)17-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b17-15-
InChIKeyIVPUMHQBLQMHPK-ICFOKQHNSA-N
MW272.37 g/mol
LogP3.92
Rot. Bonds4

About methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate

methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate (PubChem CID 146277101) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate
PubChem CID146277101
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Namemethyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2ccccc2)SC)nc1
InChIInChI=1S/C15H16N2OS/c1-3-18-13-9-10-14(16-11-13)15(19-2)17-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b17-15-
InChIKeyIVPUMHQBLQMHPK-ICFOKQHNSA-N
XLogP3.92
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-ethoxy-N-phenylpyridine-2-carboximidothioate?
The IUPAC name of methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate (CID 146277101) is methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate.
What is the SMILES notation for methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate?
The canonical SMILES for methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate is CCOc1ccc(/C(=N/c2ccccc2)SC)nc1.
What is the InChIKey of methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate?
The InChIKey is IVPUMHQBLQMHPK-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-18-13-9-10-14(16-11-13)15(19-2)17-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b17-15-.
What are the key properties of methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate?
methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate has a molecular weight of 272.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate is sourced from PubChem (CID 146277101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).