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

C13H11N3OS — CID 135045619

IUPAC(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(C)(CSC#N)c2cc(C#N)ccc21
InChIInChI=1S/C13H11N3OS/c1-13(7-18-8-15)10-5-9(6-14)3-4-11(10)16(2)12(13)17/h3-5H,7H2,1-2H3
InChIKeyGGHFMYQWVWGCLJ-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.01
Rot. Bonds2

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

(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate (PubChem CID 135045619) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate.

Molecular Properties

Compound Name(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
PubChem CID135045619
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(C)(CSC#N)c2cc(C#N)ccc21
InChIInChI=1S/C13H11N3OS/c1-13(7-18-8-15)10-5-9(6-14)3-4-11(10)16(2)12(13)17/h3-5H,7H2,1-2H3
InChIKeyGGHFMYQWVWGCLJ-UHFFFAOYSA-N
XLogP2.01
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The IUPAC name of (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate (CID 135045619) is (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate.
What is the SMILES notation for (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The canonical SMILES for (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate is CN1C(=O)C(C)(CSC#N)c2cc(C#N)ccc21.
What is the InChIKey of (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
The InChIKey is GGHFMYQWVWGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-13(7-18-8-15)10-5-9(6-14)3-4-11(10)16(2)12(13)17/h3-5H,7H2,1-2H3.
What are the key properties of (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate?
(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate has a molecular weight of 257.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate is sourced from PubChem (CID 135045619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).