[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate

C18H14N4S — CID 15662203

IUPAC[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
SMILESN#CCc1cc(SC#N)c2c(CCc3ccccc3)nccn12
InChIInChI=1S/C18H14N4S/c19-9-8-15-12-17(23-13-20)18-16(21-10-11-22(15)18)7-6-14-4-2-1-3-5-14/h1-5,10-12H,6-8H2
InChIKeyCISYVUYNAXGNQX-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.76
Rot. Bonds5

About [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate

[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate (PubChem CID 15662203) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate.

Molecular Properties

Compound Name[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
PubChem CID15662203
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
SMILESN#CCc1cc(SC#N)c2c(CCc3ccccc3)nccn12
InChIInChI=1S/C18H14N4S/c19-9-8-15-12-17(23-13-20)18-16(21-10-11-22(15)18)7-6-14-4-2-1-3-5-14/h1-5,10-12H,6-8H2
InChIKeyCISYVUYNAXGNQX-UHFFFAOYSA-N
XLogP3.76
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 25022596
CID 25022596
CID 10921283
CID 10921283
CID 44453213
CID 44453213
CID 44453348
CID 44453348
CID 44453487
CID 44453487
CID 44453494
CID 44453494
CID 51111982
CID 51111982
CID 57327815
CID 57327815
CID 101912977
CID 101912977
CID 51079
CID 51079
CID 3532301
CID 3532301
CID 127047163
CID 127047163

Frequently Asked Questions

What is the IUPAC name of [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The IUPAC name of [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate (CID 15662203) is [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate.
What is the SMILES notation for [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The canonical SMILES for [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate is N#CCc1cc(SC#N)c2c(CCc3ccccc3)nccn12.
What is the InChIKey of [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The InChIKey is CISYVUYNAXGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c19-9-8-15-12-17(23-13-20)18-16(21-10-11-22(15)18)7-6-14-4-2-1-3-5-14/h1-5,10-12H,6-8H2.
What are the key properties of [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
[6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate has a molecular weight of 318.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyanomethyl)-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate is sourced from PubChem (CID 15662203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).