2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine

C12H14N4S — CID 78989045

IUPAC2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine
SMILESNc1cncc(NCCSc2ccccc2)n1
InChIInChI=1S/C12H14N4S/c13-11-8-14-9-12(16-11)15-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H3,13,15,16)
InChIKeyKQSADLBVUQXIRU-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.26
Rot. Bonds5

About 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine

2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine (PubChem CID 78989045) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine
PubChem CID78989045
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine
SMILESNc1cncc(NCCSc2ccccc2)n1
InChIInChI=1S/C12H14N4S/c13-11-8-14-9-12(16-11)15-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H3,13,15,16)
InChIKeyKQSADLBVUQXIRU-UHFFFAOYSA-N
XLogP2.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine?
The IUPAC name of 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine (CID 78989045) is 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine?
The canonical SMILES for 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine is Nc1cncc(NCCSc2ccccc2)n1.
What is the InChIKey of 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine?
The InChIKey is KQSADLBVUQXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c13-11-8-14-9-12(16-11)15-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H3,13,15,16).
What are the key properties of 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine?
2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine has a molecular weight of 246.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine is sourced from PubChem (CID 78989045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).