1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea

C17H18FN3O2S — CID 135758728

IUPAC1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1cc(F)ccc1O
InChIInChI=1S/C17H18FN3O2S/c1-3-15(14-10-11(18)4-9-16(14)22)20-21-17(24)19-12-5-7-13(23-2)8-6-12/h4-10,22H,3H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyOCARYCDHRZVXKA-HMMYKYKNSA-N
MW347.42 g/mol
LogP3.64
Rot. Bonds5

About 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 135758728) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID135758728
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1cc(F)ccc1O
InChIInChI=1S/C17H18FN3O2S/c1-3-15(14-10-11(18)4-9-16(14)22)20-21-17(24)19-12-5-7-13(23-2)8-6-12/h4-10,22H,3H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyOCARYCDHRZVXKA-HMMYKYKNSA-N
XLogP3.64
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 3988211
1-(3,4-dimethoxyphenyl)-3-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]thiourea
CID 135846458
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
2-(4-ethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]acetamide
CID 135575981
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]cyclopropanecarboxamide
CID 135558237
4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135613550
N-[(Z)-1-(2,5-dihydroxyphenyl)propylideneamino]-3,5-dimethoxybenzamide
CID 135621568
1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 162665226

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea (CID 135758728) is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea is CC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1cc(F)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is OCARYCDHRZVXKA-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-3-15(14-10-11(18)4-9-16(14)22)20-21-17(24)19-12-5-7-13(23-2)8-6-12/h4-10,22H,3H2,1-2H3,(H2,19,21,24)/b20-15+.
What are the key properties of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 347.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 135758728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).