1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

C13H18F2N2O2S — CID 95775482

IUPAC1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@@H](C)NC(=O)NC[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2S/c1-8(7-20-2)17-13(19)16-6-11(18)12-9(14)4-3-5-10(12)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,11-/m1/s1
InChIKeyRAVQEBROFGPMFH-LDYMZIIASA-N
MW304.36 g/mol
LogP2.05
Rot. Bonds6

About 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (PubChem CID 95775482) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
PubChem CID95775482
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@@H](C)NC(=O)NC[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2S/c1-8(7-20-2)17-13(19)16-6-11(18)12-9(14)4-3-5-10(12)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,11-/m1/s1
InChIKeyRAVQEBROFGPMFH-LDYMZIIASA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 111434478
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(1-methoxybutan-2-yl)urea
CID 111450715
1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450361
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 111451310
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)propanamide
CID 111451334
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482933
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-propan-2-ylacetamide
CID 54938590
3-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-ethyl-1-(2-fluorophenyl)urea
CID 100657823
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505
1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450691
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450631

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (CID 95775482) is 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is CSC[C@@H](C)NC(=O)NC[C@@H](O)c1c(F)cccc1F.
What is the InChIKey of 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The InChIKey is RAVQEBROFGPMFH-LDYMZIIASA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-8(7-20-2)17-13(19)16-6-11(18)12-9(14)4-3-5-10(12)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,11-/m1/s1.
What are the key properties of 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea has a molecular weight of 304.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is sourced from PubChem (CID 95775482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).