1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea

C16H25FN2O2S — CID 86884516

IUPAC1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
SMILESCC(COc1ccc(F)cc1)NC(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H25FN2O2S/c1-12(11-21-14-7-5-13(17)6-8-14)19-15(20)18-9-10-22-16(2,3)4/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyRVQHBEVTWHPSPD-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.42
Rot. Bonds7

About 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea

1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea (PubChem CID 86884516) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
PubChem CID86884516
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
SMILESCC(COc1ccc(F)cc1)NC(=O)NCCSC(C)(C)C
InChIInChI=1S/C16H25FN2O2S/c1-12(11-21-14-7-5-13(17)6-8-14)19-15(20)18-9-10-22-16(2,3)4/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyRVQHBEVTWHPSPD-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-fluorophenoxy)propan-2-ylcarbamoylamino]-N-propylacetamide
CID 86826839
1-[1-(4-fluorophenoxy)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 60554656
(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
CID 38012795
N-[1-(4-fluorophenoxy)propan-2-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110907559
1-(1-cyclopropylpiperidin-4-yl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea
CID 86826887
1-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197746
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
[(2S)-1-(4-hydroxyphenoxy)propan-2-yl]carbamic acid
CID 90097336
2,2-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 94625062
3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 52732451
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
CID 117242234

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea (CID 86884516) is 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea is CC(COc1ccc(F)cc1)NC(=O)NCCSC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea?
The InChIKey is RVQHBEVTWHPSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-12(11-21-14-7-5-13(17)6-8-14)19-15(20)18-9-10-22-16(2,3)4/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea?
1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea has a molecular weight of 328.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-[1-(4-fluorophenoxy)propan-2-yl]urea is sourced from PubChem (CID 86884516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).