(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate

C16H20N2OS — CID 135045386

IUPAC(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(C)(CSC#N)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H20N2OS/c1-15(2,3)11-6-7-13-12(8-11)16(4,9-20-10-17)14(19)18(13)5/h6-8H,9H2,1-5H3
InChIKeyRNLJAJGMNQDJGU-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.43
Rot. Bonds2

About (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate

(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate (PubChem CID 135045386) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate.

Molecular Properties

Compound Name(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
PubChem CID135045386
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(C)(CSC#N)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H20N2OS/c1-15(2,3)11-6-7-13-12(8-11)16(4,9-20-10-17)14(19)18(13)5/h6-8H,9H2,1-5H3
InChIKeyRNLJAJGMNQDJGU-UHFFFAOYSA-N
XLogP3.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The IUPAC name of (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate (CID 135045386) is (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate.
What is the SMILES notation for (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The canonical SMILES for (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate is CN1C(=O)C(C)(CSC#N)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The InChIKey is RNLJAJGMNQDJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-15(2,3)11-6-7-13-12(8-11)16(4,9-20-10-17)14(19)18(13)5/h6-8H,9H2,1-5H3.
What are the key properties of (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate has a molecular weight of 288.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate is sourced from PubChem (CID 135045386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).