methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate

C15H15ClN2OS — CID 142387816

IUPACmethyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2ccccc2Cl)SC)nc1
InChIInChI=1S/C15H15ClN2OS/c1-3-19-11-8-9-14(17-10-11)15(20-2)18-13-7-5-4-6-12(13)16/h4-10H,3H2,1-2H3/b18-15-
InChIKeyZHSONNOKINTYRZ-SDXDJHTJSA-N
MW306.82 g/mol
LogP4.57
Rot. Bonds4

About methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate

methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate (PubChem CID 142387816) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate.

Molecular Properties

Compound Namemethyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate
PubChem CID142387816
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Namemethyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2ccccc2Cl)SC)nc1
InChIInChI=1S/C15H15ClN2OS/c1-3-19-11-8-9-14(17-10-11)15(20-2)18-13-7-5-4-6-12(13)16/h4-10H,3H2,1-2H3/b18-15-
InChIKeyZHSONNOKINTYRZ-SDXDJHTJSA-N
XLogP4.57
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.57
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 N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate?
The IUPAC name of methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate (CID 142387816) is methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate.
What is the SMILES notation for methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate?
The canonical SMILES for methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate is CCOc1ccc(/C(=N/c2ccccc2Cl)SC)nc1.
What is the InChIKey of methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate?
The InChIKey is ZHSONNOKINTYRZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-3-19-11-8-9-14(17-10-11)15(20-2)18-13-7-5-4-6-12(13)16/h4-10H,3H2,1-2H3/b18-15-.
What are the key properties of methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate?
methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate has a molecular weight of 306.82 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-chlorophenyl)-5-ethoxypyridine-2-carboximidothioate is sourced from PubChem (CID 142387816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).