3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea

C16H20F2N2O2S — CID 97335947

IUPAC3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea
SMILESCN(C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1)[C@H]1CCSC1
InChIInChI=1S/C16H20F2N2O2S/c1-20(11-5-7-23-9-11)16(21)19-14-4-6-22-15(14)10-2-3-12(17)13(18)8-10/h2-3,8,11,14-15H,4-7,9H2,1H3,(H,19,21)/t11-,14+,15+/m0/s1
InChIKeyLONBNUCQRBRPTG-NILFDRSVSA-N
MW342.41 g/mol
LogP2.94
Rot. Bonds3

About 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea

3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea (PubChem CID 97335947) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea.

Molecular Properties

Compound Name3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea
PubChem CID97335947
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea
SMILESCN(C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1)[C@H]1CCSC1
InChIInChI=1S/C16H20F2N2O2S/c1-20(11-5-7-23-9-11)16(21)19-14-4-6-22-15(14)10-2-3-12(17)13(18)8-10/h2-3,8,11,14-15H,4-7,9H2,1H3,(H,19,21)/t11-,14+,15+/m0/s1
InChIKeyLONBNUCQRBRPTG-NILFDRSVSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea?
The IUPAC name of 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea (CID 97335947) is 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea.
What is the SMILES notation for 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea?
The canonical SMILES for 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea is CN(C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1)[C@H]1CCSC1.
What is the InChIKey of 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea?
The InChIKey is LONBNUCQRBRPTG-NILFDRSVSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c1-20(11-5-7-23-9-11)16(21)19-14-4-6-22-15(14)10-2-3-12(17)13(18)8-10/h2-3,8,11,14-15H,4-7,9H2,1H3,(H,19,21)/t11-,14+,15+/m0/s1.
What are the key properties of 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea?
3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea has a molecular weight of 342.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-[(3S)-thiolan-3-yl]urea is sourced from PubChem (CID 97335947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).