3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide

C13H14N4S — CID 63380854

IUPAC3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1cnccn1)c1ccccc1
InChIInChI=1S/C13H14N4S/c14-12(15)8-11(10-4-2-1-3-5-10)18-13-9-16-6-7-17-13/h1-7,9,11H,8H2,(H3,14,15)
InChIKeyKWPCDZUXDLYFDP-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.64
Rot. Bonds5

About 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide

3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide (PubChem CID 63380854) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide.

Molecular Properties

Compound Name3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
PubChem CID63380854
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1cnccn1)c1ccccc1
InChIInChI=1S/C13H14N4S/c14-12(15)8-11(10-4-2-1-3-5-10)18-13-9-16-6-7-17-13/h1-7,9,11H,8H2,(H3,14,15)
InChIKeyKWPCDZUXDLYFDP-UHFFFAOYSA-N
XLogP2.64
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide?
The IUPAC name of 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide (CID 63380854) is 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide.
What is the SMILES notation for 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide?
The canonical SMILES for 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide is [H]/N=C(\N)CC(Sc1cnccn1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide?
The InChIKey is KWPCDZUXDLYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c14-12(15)8-11(10-4-2-1-3-5-10)18-13-9-16-6-7-17-13/h1-7,9,11H,8H2,(H3,14,15).
What are the key properties of 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide?
3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide has a molecular weight of 258.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide is sourced from PubChem (CID 63380854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).