1-[4-(Difluoromethoxy)phenyl]-3-(6-methoxypyridin-3-yl)thiourea

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Basic information

CAS: 452294-64-3
Standard SMILES: COc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cn1
InChIKey: LUFDVAVCYSBELF-UHFFFAOYSA-N
Molecular formula: C14H13F2N3O2S
Average molar mass: 325.34 g/mol
Monoisotopic mass: 325.06965416

Names & identifiers

Preferred name: 1-[4-(Difluoromethoxy)phenyl]-3-(6-methoxypyridin-3-yl)thiourea
IUPAC: 1-[4-(difluoromethoxy)phenyl]-3-(6-methoxy-3-pyridinyl)thiourea

Names & synonyms

1-[4-(difluoromethoxy)phenyl]-3-(6-methoxypyridin-3-yl)thioureaMLS001006135CHEMBL1562309DTXSID301326022HMS2720P17AKOS034377396452294-64-3SMR000349235SR-01000038632SR-01000038632-1Z45832121N-[4-(Difluoromethoxy)phenyl]-N'-(6-methoxypyridin-3-yl)thiourea

Database identifiers

CAS: 452294-64-3
PubChem CID: 2373282
DTXSID: DTXSID301326022
ChEMBL: CHEMBL1562309

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 87.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 355

Experimental & physicochemical properties

Solubility35 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

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Compound notes

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