1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

C16H16FN3O2S — CID 135776853

IUPAC1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N\NC(=S)NCc1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C16H16FN3O2S/c1-10(14-7-6-13(21)8-15(14)22)19-20-16(23)18-9-11-2-4-12(17)5-3-11/h2-8,21-22H,9H2,1H3,(H2,18,20,23)/b19-10+
InChIKeyIZTWBQWCFHCJRG-VXLYETTFSA-N
MW333.39 g/mol
LogP2.63
Rot. Bonds4

About 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 135776853) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID135776853
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N\NC(=S)NCc1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C16H16FN3O2S/c1-10(14-7-6-13(21)8-15(14)22)19-20-16(23)18-9-11-2-4-12(17)5-3-11/h2-8,21-22H,9H2,1H3,(H2,18,20,23)/b19-10+
InChIKeyIZTWBQWCFHCJRG-VXLYETTFSA-N
XLogP2.63
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776894
5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8871389
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 8826517
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 135776853) is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is C/C(=N\NC(=S)NCc1ccc(F)cc1)c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is IZTWBQWCFHCJRG-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-10(14-7-6-13(21)8-15(14)22)19-20-16(23)18-9-11-2-4-12(17)5-3-11/h2-8,21-22H,9H2,1H3,(H2,18,20,23)/b19-10+.
What are the key properties of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 333.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 135776853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).