1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

C18H21FN2O2S — CID 111475152

IUPAC1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCCSCc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2O2S/c1-2-24-12-13-4-3-5-16(10-13)21-18(23)20-11-17(22)14-6-8-15(19)9-7-14/h3-10,17,22H,2,11-12H2,1H3,(H2,20,21,23)
InChIKeyCFHCCXPGTKLUPT-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.93
Rot. Bonds7

About 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 111475152) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID111475152
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCCSCc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2O2S/c1-2-24-12-13-4-3-5-16(10-13)21-18(23)20-11-17(22)14-6-8-15(19)9-7-14/h3-10,17,22H,2,11-12H2,1H3,(H2,20,21,23)
InChIKeyCFHCCXPGTKLUPT-UHFFFAOYSA-N
XLogP3.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51944765
N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide
CID 87005981
1-[2-(4-aminophenyl)-2-hydroxyethyl]-3-(3-fluorophenyl)urea
CID 61030478
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(3-ethylphenyl)urea
CID 51944769
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-piperidin-1-ylphenyl)urea
CID 86837879
1-(2,6-difluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890491
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738407
1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-[(4-fluorophenyl)methoxy]phenyl]urea
CID 56520326
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554669
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(3-methylphenyl)methyl]urea
CID 110893364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 111475152) is 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is CCSCc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is CFHCCXPGTKLUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-2-24-12-13-4-3-5-16(10-13)21-18(23)20-11-17(22)14-6-8-15(19)9-7-14/h3-10,17,22H,2,11-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 348.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 111475152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).