1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea

C22H21FN2O2S — CID 8679571

IUPAC1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea
SMILESCCOc1ccc(N(Cc2ccccc2O)C(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2S/c1-2-27-20-13-11-19(12-14-20)25(15-16-5-3-4-6-21(16)26)22(28)24-18-9-7-17(23)8-10-18/h3-14,26H,2,15H2,1H3,(H,24,28)
InChIKeyKEAOJKUEVZOLMP-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.33
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea

1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea (PubChem CID 8679571) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea
PubChem CID8679571
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea
SMILESCCOc1ccc(N(Cc2ccccc2O)C(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2S/c1-2-27-20-13-11-19(12-14-20)25(15-16-5-3-4-6-21(16)26)22(28)24-18-9-7-17(23)8-10-18/h3-14,26H,2,15H2,1H3,(H,24,28)
InChIKeyKEAOJKUEVZOLMP-UHFFFAOYSA-N
XLogP5.33
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)thiourea
CID 8679563
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
CID 18289208
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
CID 42707148
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea
CID 34064297
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
N-[4-(4-ethoxyphenoxy)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60615952
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea (CID 8679571) is 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea is CCOc1ccc(N(Cc2ccccc2O)C(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The InChIKey is KEAOJKUEVZOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-2-27-20-13-11-19(12-14-20)25(15-16-5-3-4-6-21(16)26)22(28)24-18-9-7-17(23)8-10-18/h3-14,26H,2,15H2,1H3,(H,24,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea has a molecular weight of 396.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea is sourced from PubChem (CID 8679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).