3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C14H21FN2O2S — CID 99581371

IUPAC3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCCc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-5-11-6-7-12(8-13(11)15)16-14(18)17(3)10(2)9-20(4)19/h6-8,10H,5,9H2,1-4H3,(H,16,18)/t10-,20+/m0/s1
InChIKeyCFIOAYLLFKUIDR-WVDJIFEKSA-N
MW300.40 g/mol
LogP2.62
Rot. Bonds5

About 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99581371) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99581371
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCCc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-5-11-6-7-12(8-13(11)15)16-14(18)17(3)10(2)9-20(4)19/h6-8,10H,5,9H2,1-4H3,(H,16,18)/t10-,20+/m0/s1
InChIKeyCFIOAYLLFKUIDR-WVDJIFEKSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
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CID 99697996
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
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CID 99716494
3-(9H-fluoren-2-yl)-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
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CID 61196807
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 102561817
3-(2-benzylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697990
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782
3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99581371) is 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is CCc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1F.
What is the InChIKey of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is CFIOAYLLFKUIDR-WVDJIFEKSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-5-11-6-7-12(8-13(11)15)16-14(18)17(3)10(2)9-20(4)19/h6-8,10H,5,9H2,1-4H3,(H,16,18)/t10-,20+/m0/s1.
What are the key properties of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 300.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99581371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).