1-(4-methoxyphenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea

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Basic information

CAS: 70618-31-4
Standard SMILES: COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
InChIKey: BUKLFMWIAUNZPZ-WOJGMQOQSA-N
Molecular formula: C15H16N4OS
Average molar mass: 300.4 g/mol
Monoisotopic mass: 300.10448232

Names & identifiers

Preferred name: 1-(4-methoxyphenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
IUPAC: 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

Names & synonyms

NSC66830270618-31-4CHEMBL3250265DTXSID504221771-(4-methoxyphenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]thioureaNSC345698AKOS000963453NSC-3456981-(2-Pyridinyl)ethanone N-(4-methoxyphenyl)thiosemicarbazone(2E)-N-(4-Methoxyphenyl)-2-[1-(pyridin-2-yl)ethylidene]hydrazine-1-carbothioamide

Database identifiers

CAS: 70618-31-4
PubChem CID: 6180769
DTXSID: DTXSID50422177
ChEMBL: CHEMBL3250265

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 90.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 367

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Compound notes

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