2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile

C12H10N4S — CID 102625080

IUPAC2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
SMILESN#CCc1cc(Sc2cnccn2)ccc1N
InChIInChI=1S/C12H10N4S/c13-4-3-9-7-10(1-2-11(9)14)17-12-8-15-5-6-16-12/h1-2,5-8H,3,14H2
InChIKeyUKVDCZZVHVXDKH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds3

About 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile

2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile (PubChem CID 102625080) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
PubChem CID102625080
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
SMILESN#CCc1cc(Sc2cnccn2)ccc1N
InChIInChI=1S/C12H10N4S/c13-4-3-9-7-10(1-2-11(9)14)17-12-8-15-5-6-16-12/h1-2,5-8H,3,14H2
InChIKeyUKVDCZZVHVXDKH-UHFFFAOYSA-N
XLogP2.28
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile (CID 102625080) is 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile is N#CCc1cc(Sc2cnccn2)ccc1N.
What is the InChIKey of 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile?
The InChIKey is UKVDCZZVHVXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c13-4-3-9-7-10(1-2-11(9)14)17-12-8-15-5-6-16-12/h1-2,5-8H,3,14H2.
What are the key properties of 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile?
2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile has a molecular weight of 242.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 102625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).