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

C20H20FN3OS — CID 25095893

IUPACN-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide
SMILESFc1cccc2c1CCC2/N=C1\OCCN1C(=S)NCc1ccccc1
InChIInChI=1S/C20H20FN3OS/c21-17-8-4-7-16-15(17)9-10-18(16)23-19-24(11-12-25-19)20(26)22-13-14-5-2-1-3-6-14/h1-8,18H,9-13H2,(H,22,26)/b23-19-
InChIKeyLQYCQGDYGGAZCS-NMWGTECJSA-N
MW369.47 g/mol
LogP3.58
Rot. Bonds3

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

N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide (PubChem CID 25095893) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide
PubChem CID25095893
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide
SMILESFc1cccc2c1CCC2/N=C1\OCCN1C(=S)NCc1ccccc1
InChIInChI=1S/C20H20FN3OS/c21-17-8-4-7-16-15(17)9-10-18(16)23-19-24(11-12-25-19)20(26)22-13-14-5-2-1-3-6-14/h1-8,18H,9-13H2,(H,22,26)/b23-19-
InChIKeyLQYCQGDYGGAZCS-NMWGTECJSA-N
XLogP3.58
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.58
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 N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide (CID 25095893) is N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide is Fc1cccc2c1CCC2/N=C1\OCCN1C(=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide?
The InChIKey is LQYCQGDYGGAZCS-NMWGTECJSA-N. The full InChI is InChI=1S/C20H20FN3OS/c21-17-8-4-7-16-15(17)9-10-18(16)23-19-24(11-12-25-19)20(26)22-13-14-5-2-1-3-6-14/h1-8,18H,9-13H2,(H,22,26)/b23-19-.
What are the key properties of N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide?
N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide has a molecular weight of 369.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)imino]-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 25095893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).