1-(4-Ethoxyphenyl)-3-pyridin-3-ylthiourea

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Basic information

CAS: 100714-54-3
Standard SMILES: CCOc1ccc(NC(=S)Nc2cccnc2)cc1
InChIKey: IRLPXTMNCLXWOO-UHFFFAOYSA-N
Molecular formula: C14H15N3OS
Average molar mass: 273.36 g/mol
Monoisotopic mass: 273.09358328

Names & identifiers

Preferred name: 1-(4-Ethoxyphenyl)-3-pyridin-3-ylthiourea
IUPAC: 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea

Names & synonyms

1-(4-ethoxyphenyl)-3-pyridin-3-ylthioureaOprea1_857747MLS001006143CHEMBL1404417DTXSID801333624AKOS003721491100714-54-3SMR000349216N-(4-Ethoxyphenyl)-N'-pyridin-3-ylthioureaZ45797650

Database identifiers

CAS: 100714-54-3
PubChem CID: 2372273
DTXSID: DTXSID801333624
ChEMBL: CHEMBL1404417

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 78.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 280

Experimental & physicochemical properties

Solubility33.3 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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