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

C14H24F3N3OS — CID 97090578

IUPAC1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESC[C@]1(CNC(=O)NC[C@@H]2CCN(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)/t11-,13+/m0/s1
InChIKeyJZRRYBMGQLZINX-WCQYABFASA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds5

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

1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 97090578) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID97090578
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESC[C@]1(CNC(=O)NC[C@@H]2CCN(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)/t11-,13+/m0/s1
InChIKeyJZRRYBMGQLZINX-WCQYABFASA-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

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Related Compounds

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CID 111104052
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CID 99827527
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CID 51084193
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CID 78885859
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1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 97090578) is 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is C[C@]1(CNC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CCCS1.
What is the InChIKey of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is JZRRYBMGQLZINX-WCQYABFASA-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)/t11-,13+/m0/s1.
What are the key properties of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-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-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 97090578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).