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

C17H19FN2OS — CID 971614

IUPAC1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-2-21-16-6-4-3-5-15(16)20-17(22)19-12-11-13-7-9-14(18)10-8-13/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
InChIKeyWDKPUYVTPLXTGL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.75
Rot. Bonds6

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

1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (PubChem CID 971614) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
PubChem CID971614
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-2-21-16-6-4-3-5-15(16)20-17(22)19-12-11-13-7-9-14(18)10-8-13/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
InChIKeyWDKPUYVTPLXTGL-UHFFFAOYSA-N
XLogP3.75
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
5-Cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
CID 950802
N-bicyclo[2.2.1]hept-2-yl-N'-(2-methoxyphenyl)thiourea
CID 2809357
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea
CID 2809371
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
N-(2-Ethoxyphenyl)thiourea
CID 2758773

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (CID 971614) is 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is CCOc1ccccc1NC(=S)NCCc1ccc(F)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is WDKPUYVTPLXTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-2-21-16-6-4-3-5-15(16)20-17(22)19-12-11-13-7-9-14(18)10-8-13/h3-10H,2,11-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 318.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).