1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea

C14H21FN2O2S — CID 111475389

IUPAC1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1ccc(SC)c(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-3-4-7-17(8-9-18)14(19)16-11-5-6-13(20-2)12(15)10-11/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyQOPPUJPPTIBSSL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.17
Rot. Bonds7

About 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea

1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 111475389) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
PubChem CID111475389
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1ccc(SC)c(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-3-4-7-17(8-9-18)14(19)16-11-5-6-13(20-2)12(15)10-11/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyQOPPUJPPTIBSSL-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
1-butyl-1-(2-hydroxyethyl)-3-(3-methyl-4-propan-2-yloxyphenyl)urea
CID 111475205
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
1-butyl-3-(2,3-difluorophenyl)-1-(2-hydroxyethyl)urea
CID 110908507
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
3-(4-cyclopentyloxy-3-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111475508
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
N-(4-chloro-3-fluorophenyl)-N'-(2-hydroxyethyl)-N'-pentyloxamide
CID 111121347
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-butyl-3-(1-ethylpyrazol-4-yl)-1-(2-hydroxyethyl)urea
CID 47200418
1-butyl-3-(1-ethyl-6-oxo-3-pyridinyl)-1-(2-hydroxyethyl)urea
CID 47434526
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea (CID 111475389) is 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)Nc1ccc(SC)c(F)c1.
What is the InChIKey of 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is QOPPUJPPTIBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-4-7-17(8-9-18)14(19)16-11-5-6-13(20-2)12(15)10-11/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,16,19).
What are the key properties of 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea?
1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 300.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111475389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).