3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea

C15H23FN2O2S — CID 96565746

IUPAC3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea
SMILESCOc1cccc(F)c1[C@H](C)NC(=O)N(C)[C@@H](C)CSC
InChIInChI=1S/C15H23FN2O2S/c1-10(9-21-5)18(3)15(19)17-11(2)14-12(16)7-6-8-13(14)20-4/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyBNUVJVGIIQHATA-QWRGUYRKSA-N
MW314.43 g/mol
LogP3.29
Rot. Bonds6

About 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea

3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea (PubChem CID 96565746) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea
PubChem CID96565746
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea
SMILESCOc1cccc(F)c1[C@H](C)NC(=O)N(C)[C@@H](C)CSC
InChIInChI=1S/C15H23FN2O2S/c1-10(9-21-5)18(3)15(19)17-11(2)14-12(16)7-6-8-13(14)20-4/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyBNUVJVGIIQHATA-QWRGUYRKSA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea with MolForge

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Related Compounds

3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 96565783
3-[1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71867837
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335125
(2R)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335139
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111474132
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119803793
1-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 112700389
1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95968273
methyl 2-[[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]amino]acetate
CID 97334412
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119803788
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 120501620
4-ethyl-N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 95968299

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The IUPAC name of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea (CID 96565746) is 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea.
What is the SMILES notation for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The canonical SMILES for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea is COc1cccc(F)c1[C@H](C)NC(=O)N(C)[C@@H](C)CSC.
What is the InChIKey of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea?
The InChIKey is BNUVJVGIIQHATA-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-10(9-21-5)18(3)15(19)17-11(2)14-12(16)7-6-8-13(14)20-4/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t10-,11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea?
3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea has a molecular weight of 314.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea is sourced from PubChem (CID 96565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).