1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea

C17H18FN3O2S — CID 135776850

IUPAC1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H18FN3O2S/c1-11(15-8-7-14(23-2)9-16(15)22)20-21-17(24)19-10-12-3-5-13(18)6-4-12/h3-9,22H,10H2,1-2H3,(H2,19,21,24)/b20-11+
InChIKeyAIMXCCRIYAHTQP-RGVLZGJSSA-N
MW347.42 g/mol
LogP2.93
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea (PubChem CID 135776850) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
PubChem CID135776850
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H18FN3O2S/c1-11(15-8-7-14(23-2)9-16(15)22)20-21-17(24)19-10-12-3-5-13(18)6-4-12/h3-9,22H,10H2,1-2H3,(H2,19,21,24)/b20-11+
InChIKeyAIMXCCRIYAHTQP-RGVLZGJSSA-N
XLogP2.93
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 ≤ 52.93
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-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]acetamide
CID 135767611
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
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-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea (CID 135776850) is 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea is COc1ccc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)c(O)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The InChIKey is AIMXCCRIYAHTQP-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-11(15-8-7-14(23-2)9-16(15)22)20-21-17(24)19-10-12-3-5-13(18)6-4-12/h3-9,22H,10H2,1-2H3,(H2,19,21,24)/b20-11+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea has a molecular weight of 347.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135776850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).