1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

C12H16F2N2O2S — CID 111442910

IUPAC1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O2S/c1-7(11(6-17)19-2)15-12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyHVPSGVMIFXIQEJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.20
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (PubChem CID 111442910) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
PubChem CID111442910
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O2S/c1-7(11(6-17)19-2)15-12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyHVPSGVMIFXIQEJ-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
CID 96508128
1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3763326
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443278
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690
4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 106155652
5-bromo-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 113264436
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 103867138
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
2,3,4,5-tetrafluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103867152
N-(3,4-difluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940959

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (CID 111442910) is 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is CSC(CO)C(C)NC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The InChIKey is HVPSGVMIFXIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-7(11(6-17)19-2)15-12(18)16-8-3-4-9(13)10(14)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea has a molecular weight of 290.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).