2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide

C14H17N3OS — CID 25052755

IUPAC2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide
SMILESCNC(=S)N1CCO/C1=N\C1Cc2ccccc2C1
InChIInChI=1S/C14H17N3OS/c1-15-14(19)17-6-7-18-13(17)16-12-8-10-4-2-3-5-11(10)9-12/h2-5,12H,6-9H2,1H3,(H,15,19)/b16-13-
InChIKeyQUALZJCPBYLXBQ-SSZFMOIBSA-N
MW275.38 g/mol
LogP1.35
Rot. Bonds1

About 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide

2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide (PubChem CID 25052755) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide
PubChem CID25052755
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide
SMILESCNC(=S)N1CCO/C1=N\C1Cc2ccccc2C1
InChIInChI=1S/C14H17N3OS/c1-15-14(19)17-6-7-18-13(17)16-12-8-10-4-2-3-5-11(10)9-12/h2-5,12H,6-9H2,1H3,(H,15,19)/b16-13-
InChIKeyQUALZJCPBYLXBQ-SSZFMOIBSA-N
XLogP1.35
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.35
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-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide (CID 25052755) is 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide is CNC(=S)N1CCO/C1=N\C1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is QUALZJCPBYLXBQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-15-14(19)17-6-7-18-13(17)16-12-8-10-4-2-3-5-11(10)9-12/h2-5,12H,6-9H2,1H3,(H,15,19)/b16-13-.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide?
2-(2,3-dihydro-1H-inden-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.35, 1 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-2-ylimino)-N-methyl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 25052755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).