3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C13H19FN2O3S — CID 99716494

IUPAC3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCOc1cc(F)cc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)c1
InChIInChI=1S/C13H19FN2O3S/c1-9(8-20(4)18)16(2)13(17)15-11-5-10(14)6-12(7-11)19-3/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1
InChIKeyGUIDGGUNXUPYLB-GWNMQOMSSA-N
MW302.37 g/mol
LogP2.07
Rot. Bonds5

About 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99716494) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99716494
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCOc1cc(F)cc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)c1
InChIInChI=1S/C13H19FN2O3S/c1-9(8-20(4)18)16(2)13(17)15-11-5-10(14)6-12(7-11)19-3/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1
InChIKeyGUIDGGUNXUPYLB-GWNMQOMSSA-N
XLogP2.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea with MolForge

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Related Compounds

3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
N-(3-fluoro-5-methoxyphenyl)-2-sulfanylacetamide
CID 130500039
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 102561817
(2R)-2-amino-N-(3-fluoro-5-methoxyphenyl)pentanamide
CID 113264156
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697996
1-(3-fluoro-5-methoxyphenyl)-3-[(2S,3S)-3-methoxybutan-2-yl]urea
CID 100666210
(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 113364397
3-(9H-fluoren-2-yl)-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 91649259
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99716494) is 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is COc1cc(F)cc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is GUIDGGUNXUPYLB-GWNMQOMSSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9(8-20(4)18)16(2)13(17)15-11-5-10(14)6-12(7-11)19-3/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1.
What are the key properties of 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 302.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99716494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).