1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

C18H19FN2OS — CID 133215356

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2OS/c1-3-12-22-17-10-8-16(9-11-17)21-18(23)20-13(2)14-4-6-15(19)7-5-14/h3-11,13H,1,12H2,2H3,(H2,20,21,23)
InChIKeyOFHRHDXCIXUJQB-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.44
Rot. Bonds6

About 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 133215356) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID133215356
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2OS/c1-3-12-22-17-10-8-16(9-11-17)21-18(23)20-13(2)14-4-6-15(19)7-5-14/h3-11,13H,1,12H2,2H3,(H2,20,21,23)
InChIKeyOFHRHDXCIXUJQB-UHFFFAOYSA-N
XLogP4.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100645255
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
(1S)-1-(4-fluorophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 28623629
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 133215356) is 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is OFHRHDXCIXUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-3-12-22-17-10-8-16(9-11-17)21-18(23)20-13(2)14-4-6-15(19)7-5-14/h3-11,13H,1,12H2,2H3,(H2,20,21,23).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 330.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 133215356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).