3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea

C16H22FN3O2S — CID 70758132

IUPAC3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea
SMILESCSCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)N(C)c1ccccc1
InChIInChI=1S/C16H22FN3O2S/c1-19(13-6-4-3-5-7-13)16(22)18-9-14-8-12(17)10-20(14)15(21)11-23-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
InChIKeyWNKQDDCIWFFGBQ-JSGCOSHPSA-N
MW339.44 g/mol
LogP2.13
Rot. Bonds5

About 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea

3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea (PubChem CID 70758132) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea
PubChem CID70758132
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea
SMILESCSCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)N(C)c1ccccc1
InChIInChI=1S/C16H22FN3O2S/c1-19(13-6-4-3-5-7-13)16(22)18-9-14-8-12(17)10-20(14)15(21)11-23-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
InChIKeyWNKQDDCIWFFGBQ-JSGCOSHPSA-N
XLogP2.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea with MolForge

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Related Compounds

(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea
CID 134063974
N-methyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-phenylbenzamide
CID 119650299
2-[[[methyl(phenyl)carbamoyl]amino]methyl]butanoic acid
CID 65218183
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
1-methyl-3-nitroso-1-phenylurea
CID 21116436
3-ethenyl-1-methyl-1-phenylurea
CID 108909168
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 128993931
(2R,4S)-2-[(dimethylamino)methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 174239986
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277
2-[(2S,4S)-4-fluoro-2-[[(2-phenoxyacetyl)amino]methyl]pyrrolidin-1-yl]acetamide
CID 128971706
1-methyl-3-(2-methyl-2-bicyclo[2.2.1]heptanyl)-1-phenylurea
CID 13474871

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea (CID 70758132) is 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea is CSCC(=O)N1C[C@@H](F)C[C@H]1CNC(=O)N(C)c1ccccc1.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea?
The InChIKey is WNKQDDCIWFFGBQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-19(13-6-4-3-5-7-13)16(22)18-9-14-8-12(17)10-20(14)15(21)11-23-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,22)/t12-,14-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea?
3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea has a molecular weight of 339.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 70758132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).