[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite

C19H28F2N4S — CID 134591546

IUPAC[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite
SMILESFCC(CCN=C1CN(c2ncc(SF)cn2)C1)CCC1CCCCC1
InChIInChI=1S/C19H28F2N4S/c20-10-16(7-6-15-4-2-1-3-5-15)8-9-22-17-13-25(14-17)19-23-11-18(26-21)12-24-19/h11-12,15-16H,1-10,13-14H2
InChIKeyUODWJZRKIGTNIA-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.05
Rot. Bonds9

About [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite

[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite (PubChem CID 134591546) has the molecular formula C19H28F2N4S and a molecular weight of 382.52 g/mol. Its IUPAC name is [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite
PubChem CID134591546
Molecular FormulaC19H28F2N4S
Molecular Weight382.52 g/mol
Exact Mass382.20
IUPAC Name[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite
SMILESFCC(CCN=C1CN(c2ncc(SF)cn2)C1)CCC1CCCCC1
InChIInChI=1S/C19H28F2N4S/c20-10-16(7-6-15-4-2-1-3-5-15)8-9-22-17-13-25(14-17)19-23-11-18(26-21)12-24-19/h11-12,15-16H,1-10,13-14H2
InChIKeyUODWJZRKIGTNIA-UHFFFAOYSA-N
XLogP5.05
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite?
The IUPAC name of [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite (CID 134591546) is [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite?
The canonical SMILES for [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite is FCC(CCN=C1CN(c2ncc(SF)cn2)C1)CCC1CCCCC1.
What is the InChIKey of [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite?
The InChIKey is UODWJZRKIGTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4S/c20-10-16(7-6-15-4-2-1-3-5-15)8-9-22-17-13-25(14-17)19-23-11-18(26-21)12-24-19/h11-12,15-16H,1-10,13-14H2.
What are the key properties of [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite?
[2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite has a molecular weight of 382.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-cyclohexyl-3-(fluoromethyl)pentyl]iminoazetidin-1-yl]pyrimidin-5-yl] thiohypofluorite is sourced from PubChem (CID 134591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).