1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea

C13H19FN2OS — CID 113218424

IUPAC1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C13H19FN2OS/c1-3-17-8-4-7-15-13(18)16-12-6-5-11(14)9-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyLKZASAYDBSWYBS-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea

1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea (PubChem CID 113218424) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
PubChem CID113218424
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C13H19FN2OS/c1-3-17-8-4-7-15-13(18)16-12-6-5-11(14)9-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyLKZASAYDBSWYBS-UHFFFAOYSA-N
XLogP2.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea (CID 113218424) is 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea is CCOCCCNC(=S)Nc1ccc(F)cc1C.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The InChIKey is LKZASAYDBSWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-3-17-8-4-7-15-13(18)16-12-6-5-11(14)9-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea?
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea has a molecular weight of 270.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 113218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).