[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate

C19H16N4S — CID 19994518

IUPAC[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
SMILESCc1ccc(CCc2nccn3c(CC#N)cc(SC#N)c23)cc1
InChIInChI=1S/C19H16N4S/c1-14-2-4-15(5-3-14)6-7-17-19-18(24-13-21)12-16(8-9-20)23(19)11-10-22-17/h2-5,10-12H,6-8H2,1H3
InChIKeySTMFWQFFQIXCRJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.07
Rot. Bonds5

About [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate

[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate (PubChem CID 19994518) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate.

Molecular Properties

Compound Name[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
PubChem CID19994518
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate
SMILESCc1ccc(CCc2nccn3c(CC#N)cc(SC#N)c23)cc1
InChIInChI=1S/C19H16N4S/c1-14-2-4-15(5-3-14)6-7-17-19-18(24-13-21)12-16(8-9-20)23(19)11-10-22-17/h2-5,10-12H,6-8H2,1H3
InChIKeySTMFWQFFQIXCRJ-UHFFFAOYSA-N
XLogP4.07
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.07
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

2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
CID 15662229
2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
CID 15662234
6,8-dibromo-7-methyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazine
CID 15662103
2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
CID 84774362
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
6-[2-(4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 158398698
2-(2-methyl-4-pyridinyl)-5-[2-(3-phenylimidazo[1,2-a]pyrazin-8-yl)ethyl]benzonitrile
CID 167580832
2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile
CID 84795090
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile
CID 97317487
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
2-[2-(4-methylphenyl)ethyl]pyrazine
CID 141390825

Frequently Asked Questions

What is the IUPAC name of [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The IUPAC name of [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate (CID 19994518) is [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate.
What is the SMILES notation for [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The canonical SMILES for [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate is Cc1ccc(CCc2nccn3c(CC#N)cc(SC#N)c23)cc1.
What is the InChIKey of [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
The InChIKey is STMFWQFFQIXCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-14-2-4-15(5-3-14)6-7-17-19-18(24-13-21)12-16(8-9-20)23(19)11-10-22-17/h2-5,10-12H,6-8H2,1H3.
What are the key properties of [6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate?
[6-(cyanomethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate has a molecular weight of 332.43 g/mol, XLogP of 4.07, 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-(4-methylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-8-yl] thiocyanate is sourced from PubChem (CID 19994518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).