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

C20H21N3OS — CID 87727020

IUPACN-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCO/C1=N\[C@H]1CCc2ccccc21
InChIInChI=1S/C20H21N3OS/c25-20(21-14-15-6-2-1-3-7-15)23-12-13-24-19(23)22-18-11-10-16-8-4-5-9-17(16)18/h1-9,18H,10-14H2,(H,21,25)/b22-19-/t18-/m0/s1
InChIKeyGWAKVXARMBGDBT-HBNHWDEFSA-N
MW351.48 g/mol
LogP3.44
Rot. Bonds3

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

N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide (PubChem CID 87727020) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide
PubChem CID87727020
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCO/C1=N\[C@H]1CCc2ccccc21
InChIInChI=1S/C20H21N3OS/c25-20(21-14-15-6-2-1-3-7-15)23-12-13-24-19(23)22-18-11-10-16-8-4-5-9-17(16)18/h1-9,18H,10-14H2,(H,21,25)/b22-19-/t18-/m0/s1
InChIKeyGWAKVXARMBGDBT-HBNHWDEFSA-N
XLogP3.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.44
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-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide (CID 87727020) is N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide is S=C(NCc1ccccc1)N1CCO/C1=N\[C@H]1CCc2ccccc21.
What is the InChIKey of N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide?
The InChIKey is GWAKVXARMBGDBT-HBNHWDEFSA-N. The full InChI is InChI=1S/C20H21N3OS/c25-20(21-14-15-6-2-1-3-7-15)23-12-13-24-19(23)22-18-11-10-16-8-4-5-9-17(16)18/h1-9,18H,10-14H2,(H,21,25)/b22-19-/t18-/m0/s1.
What are the key properties of N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide?
N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide has a molecular weight of 351.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]imino]-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 87727020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).