(1-benzylindol-3-yl) thiocyanate

C16H12N2S — CID 15535644

IUPAC(1-benzylindol-3-yl) thiocyanate
SMILESN#CSc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2S/c17-12-19-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10H2
InChIKeyFAPNDKNNNLCEOK-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.26
Rot. Bonds3

About (1-benzylindol-3-yl) thiocyanate

(1-benzylindol-3-yl) thiocyanate (PubChem CID 15535644) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1-benzylindol-3-yl) thiocyanate.

Molecular Properties

Compound Name(1-benzylindol-3-yl) thiocyanate
PubChem CID15535644
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name(1-benzylindol-3-yl) thiocyanate
SMILESN#CSc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2S/c17-12-19-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10H2
InChIKeyFAPNDKNNNLCEOK-UHFFFAOYSA-N
XLogP4.26
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.26
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 (1-benzylindol-3-yl) thiocyanate?
The IUPAC name of (1-benzylindol-3-yl) thiocyanate (CID 15535644) is (1-benzylindol-3-yl) thiocyanate.
What is the SMILES notation for (1-benzylindol-3-yl) thiocyanate?
The canonical SMILES for (1-benzylindol-3-yl) thiocyanate is N#CSc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1-benzylindol-3-yl) thiocyanate?
The InChIKey is FAPNDKNNNLCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c17-12-19-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10H2.
What are the key properties of (1-benzylindol-3-yl) thiocyanate?
(1-benzylindol-3-yl) thiocyanate has a molecular weight of 264.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylindol-3-yl) thiocyanate is sourced from PubChem (CID 15535644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).