1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C13H24F3N3OS — CID 71990545

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCSC(C)(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3OS/c1-12(2,21-3)8-18-11(20)17-6-10-4-5-19(7-10)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,20)
InChIKeyGELGOEPATMDWAX-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.31
Rot. Bonds6

About 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 71990545) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID71990545
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCSC(C)(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3OS/c1-12(2,21-3)8-18-11(20)17-6-10-4-5-19(7-10)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,20)
InChIKeyGELGOEPATMDWAX-UHFFFAOYSA-N
XLogP2.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 71990545) is 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CSC(C)(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is GELGOEPATMDWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS/c1-12(2,21-3)8-18-11(20)17-6-10-4-5-19(7-10)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 327.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 71990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).