2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide

C14H16FN3OS — CID 59355773

IUPAC2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide
SMILESCNC(=S)N1CCO/C1=N\C1CCc2c(F)cccc21
InChIInChI=1S/C14H16FN3OS/c1-16-14(20)18-7-8-19-13(18)17-12-6-5-9-10(12)3-2-4-11(9)15/h2-4,12H,5-8H2,1H3,(H,16,20)/b17-13-
InChIKeyQEAFXGOITHWCPA-LGMDPLHJSA-N
MW293.37 g/mol
LogP2.01
Rot. Bonds1

About 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide (PubChem CID 59355773) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide
PubChem CID59355773
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide
SMILESCNC(=S)N1CCO/C1=N\C1CCc2c(F)cccc21
InChIInChI=1S/C14H16FN3OS/c1-16-14(20)18-7-8-19-13(18)17-12-6-5-9-10(12)3-2-4-11(9)15/h2-4,12H,5-8H2,1H3,(H,16,20)/b17-13-
InChIKeyQEAFXGOITHWCPA-LGMDPLHJSA-N
XLogP2.01
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide (CID 59355773) is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide is CNC(=S)N1CCO/C1=N\C1CCc2c(F)cccc21.
What is the InChIKey of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is QEAFXGOITHWCPA-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-16-14(20)18-7-8-19-13(18)17-12-6-5-9-10(12)3-2-4-11(9)15/h2-4,12H,5-8H2,1H3,(H,16,20)/b17-13-.
What are the key properties of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide?
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 293.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-N-methyl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 59355773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).