1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea

C15H23FN2S — CID 19651728

IUPAC1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C15H23FN2S/c1-3-5-7-12(4-2)11-17-15(19)18-14-9-6-8-13(16)10-14/h6,8-10,12H,3-5,7,11H2,1-2H3,(H2,17,18,19)
InChIKeyQLHSBSYTQRMACD-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.33
Rot. Bonds7

About 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea

1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea (PubChem CID 19651728) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
PubChem CID19651728
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C15H23FN2S/c1-3-5-7-12(4-2)11-17-15(19)18-14-9-6-8-13(16)10-14/h6,8-10,12H,3-5,7,11H2,1-2H3,(H2,17,18,19)
InChIKeyQLHSBSYTQRMACD-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-ethylhexyl]-N'-(3-fluorophenyl)oxamide
CID 2291432
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
2-(2-ethylhexylamino)-N-(3-fluorophenyl)acetamide
CID 103601437
1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
CID 19651746
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
2-ethyl-N-[2-(3-fluorophenyl)ethyl]hexan-1-amine
CID 63488379
1-(3-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709950
2-ethyl-N-[1-(3-fluorophenyl)propyl]hexan-1-amine
CID 114871074
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
CID 80696545

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea (CID 19651728) is 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea is CCCCC(CC)CNC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea?
The InChIKey is QLHSBSYTQRMACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-3-5-7-12(4-2)11-17-15(19)18-14-9-6-8-13(16)10-14/h6,8-10,12H,3-5,7,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea?
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea has a molecular weight of 282.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 19651728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).