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

C17H17F2N3OS — CID 135776865

IUPAC1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC/C(=N\NC(=S)NCc1ccc(F)cc1)c1cc(F)ccc1O
InChIInChI=1S/C17H17F2N3OS/c1-2-15(14-9-13(19)7-8-16(14)23)21-22-17(24)20-10-11-3-5-12(18)6-4-11/h3-9,23H,2,10H2,1H3,(H2,20,22,24)/b21-15+
InChIKeyAJFVOLDHRIMNLM-RCCKNPSSSA-N
MW349.41 g/mol
LogP3.45
Rot. Bonds5

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

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 135776865) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID135776865
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC/C(=N\NC(=S)NCc1ccc(F)cc1)c1cc(F)ccc1O
InChIInChI=1S/C17H17F2N3OS/c1-2-15(14-9-13(19)7-8-16(14)23)21-22-17(24)20-10-11-3-5-12(18)6-4-11/h3-9,23H,2,10H2,1H3,(H2,20,22,24)/b21-15+
InChIKeyAJFVOLDHRIMNLM-RCCKNPSSSA-N
XLogP3.45
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135758728
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
CID 135846338
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]cyclopropanecarboxamide
CID 135558237
2-(4-ethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]acetamide
CID 135575981
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
4-tert-butyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135614080

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 135776865) is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is CC/C(=N\NC(=S)NCc1ccc(F)cc1)c1cc(F)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is AJFVOLDHRIMNLM-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H17F2N3OS/c1-2-15(14-9-13(19)7-8-16(14)23)21-22-17(24)20-10-11-3-5-12(18)6-4-11/h3-9,23H,2,10H2,1H3,(H2,20,22,24)/b21-15+.
What are the key properties of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 349.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 135776865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).