2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide

C21H22FN3OS — CID 25096407

IUPAC2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide
SMILESCC(NC(=S)N1CCO/C1=N\C1CCc2ccccc21)c1ccccc1F
InChIInChI=1S/C21H22FN3OS/c1-14(16-7-4-5-9-18(16)22)23-21(27)25-12-13-26-20(25)24-19-11-10-15-6-2-3-8-17(15)19/h2-9,14,19H,10-13H2,1H3,(H,23,27)/b24-20-
InChIKeyYGZDOXFYKVSDOU-GFMRDNFCSA-N
MW383.49 g/mol
LogP4.14
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide

2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide (PubChem CID 25096407) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide
PubChem CID25096407
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide
SMILESCC(NC(=S)N1CCO/C1=N\C1CCc2ccccc21)c1ccccc1F
InChIInChI=1S/C21H22FN3OS/c1-14(16-7-4-5-9-18(16)22)23-21(27)25-12-13-26-20(25)24-19-11-10-15-6-2-3-8-17(15)19/h2-9,14,19H,10-13H2,1H3,(H,23,27)/b24-20-
InChIKeyYGZDOXFYKVSDOU-GFMRDNFCSA-N
XLogP4.14
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.14
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-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide (CID 25096407) is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide is CC(NC(=S)N1CCO/C1=N\C1CCc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide?
The InChIKey is YGZDOXFYKVSDOU-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14(16-7-4-5-9-18(16)22)23-21(27)25-12-13-26-20(25)24-19-11-10-15-6-2-3-8-17(15)19/h2-9,14,19H,10-13H2,1H3,(H,23,27)/b24-20-.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide?
2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide has a molecular weight of 383.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-[1-(2-fluorophenyl)ethyl]-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 25096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).