methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate

C14H15N3OS — CID 146277081

IUPACmethyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2cccnc2)SC)nc1
InChIInChI=1S/C14H15N3OS/c1-3-18-12-6-7-13(16-10-12)14(19-2)17-11-5-4-8-15-9-11/h4-10H,3H2,1-2H3/b17-14-
InChIKeyHVRMBMBTGWXHQB-VKAVYKQESA-N
MW273.36 g/mol
LogP3.32
Rot. Bonds4

About methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate

methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate (PubChem CID 146277081) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate
PubChem CID146277081
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Namemethyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate
SMILESCCOc1ccc(/C(=N/c2cccnc2)SC)nc1
InChIInChI=1S/C14H15N3OS/c1-3-18-12-6-7-13(16-10-12)14(19-2)17-11-5-4-8-15-9-11/h4-10H,3H2,1-2H3/b17-14-
InChIKeyHVRMBMBTGWXHQB-VKAVYKQESA-N
XLogP3.32
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-3-ylpyridine-2-carboximidothioate?
The IUPAC name of methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate (CID 146277081) is methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate.
What is the SMILES notation for methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate?
The canonical SMILES for methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate is CCOc1ccc(/C(=N/c2cccnc2)SC)nc1.
What is the InChIKey of methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate?
The InChIKey is HVRMBMBTGWXHQB-VKAVYKQESA-N. The full InChI is InChI=1S/C14H15N3OS/c1-3-18-12-6-7-13(16-10-12)14(19-2)17-11-5-4-8-15-9-11/h4-10H,3H2,1-2H3/b17-14-.
What are the key properties of methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate?
methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate has a molecular weight of 273.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate is sourced from PubChem (CID 146277081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).