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

C14H24F3N3OS — CID 71920197

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCC1(CNC(=O)NCC2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C14H24F3N3OS/c1-13(4-2-6-22-13)9-19-12(21)18-7-11-3-5-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21)
InChIKeyJZRRYBMGQLZINX-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds5

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

1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 71920197) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID71920197
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCC1(CNC(=O)NCC2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C14H24F3N3OS/c1-13(4-2-6-22-13)9-19-12(21)18-7-11-3-5-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21)
InChIKeyJZRRYBMGQLZINX-UHFFFAOYSA-N
XLogP2.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(2-Methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 71853229
1-(2-Methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71990545
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 71990547
1-(Thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817532
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 91652527
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022296
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022297
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022298
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022299
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090579
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090580

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 71920197) is 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CC1(CNC(=O)NCC2CCN(CC(F)(F)F)C2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is JZRRYBMGQLZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-13(4-2-6-22-13)9-19-12(21)18-7-11-3-5-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 339.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 71920197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).