1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea

C13H19FN2O2S — CID 97055340

IUPAC1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCSCc1cc(F)ccc1CNC(=O)N[C@H](C)CO
InChIInChI=1S/C13H19FN2O2S/c1-9(7-17)16-13(18)15-6-10-3-4-12(14)5-11(10)8-19-2/h3-5,9,17H,6-8H2,1-2H3,(H2,15,16,18)/t9-/m1/s1
InChIKeyAIAFHPBOPXUAGZ-SECBINFHSA-N
MW286.37 g/mol
LogP1.87
Rot. Bonds6

About 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea

1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea (PubChem CID 97055340) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
PubChem CID97055340
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCSCc1cc(F)ccc1CNC(=O)N[C@H](C)CO
InChIInChI=1S/C13H19FN2O2S/c1-9(7-17)16-13(18)15-6-10-3-4-12(14)5-11(10)8-19-2/h3-5,9,17H,6-8H2,1-2H3,(H2,15,16,18)/t9-/m1/s1
InChIKeyAIAFHPBOPXUAGZ-SECBINFHSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71856849
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
CID 71972562
N-[3-[(1R)-1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]ethyl]phenyl]acetamide
CID 97323540
1-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 110910304
(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
1-[2-(3-fluorophenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892882
1-[1-(2,4-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924294
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71972362
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea (CID 97055340) is 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea is CSCc1cc(F)ccc1CNC(=O)N[C@H](C)CO.
What is the InChIKey of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea?
The InChIKey is AIAFHPBOPXUAGZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-9(7-17)16-13(18)15-6-10-3-4-12(14)5-11(10)8-19-2/h3-5,9,17H,6-8H2,1-2H3,(H2,15,16,18)/t9-/m1/s1.
What are the key properties of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea?
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea has a molecular weight of 286.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 97055340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).