1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

C13H19FN2O2S — CID 95984547

IUPAC1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyPEUWPWPVMBGFSA-ZDUSSCGKSA-N
MW286.37 g/mol
LogP2.45
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (PubChem CID 95984547) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
PubChem CID95984547
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyPEUWPWPVMBGFSA-ZDUSSCGKSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(2-ethoxyphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984563
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
2-(2-fluorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
CID 71787292
1-(3,4-dimethylphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984553
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984573
1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111437548
1-ethyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
CID 71787402
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984298
1-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 71787409
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
CID 95984495

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (CID 95984547) is 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is CSCC[C@](C)(O)CNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The InChIKey is PEUWPWPVMBGFSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17)/t13-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea has a molecular weight of 286.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is sourced from PubChem (CID 95984547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).