1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one

C13H15N3OS — CID 55130602

IUPAC1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
SMILESCn1ccnc(NCCSc2ccccc2)c1=O
InChIInChI=1S/C13H15N3OS/c1-16-9-7-14-12(13(16)17)15-8-10-18-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,14,15)
InChIKeyCMXBJAHNZMQQJS-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.98
Rot. Bonds5

About 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one

1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one (PubChem CID 55130602) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
PubChem CID55130602
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
SMILESCn1ccnc(NCCSc2ccccc2)c1=O
InChIInChI=1S/C13H15N3OS/c1-16-9-7-14-12(13(16)17)15-8-10-18-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,14,15)
InChIKeyCMXBJAHNZMQQJS-UHFFFAOYSA-N
XLogP1.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
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 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one?
The IUPAC name of 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one (CID 55130602) is 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one?
The canonical SMILES for 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one is Cn1ccnc(NCCSc2ccccc2)c1=O.
What is the InChIKey of 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one?
The InChIKey is CMXBJAHNZMQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-16-9-7-14-12(13(16)17)15-8-10-18-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,14,15).
What are the key properties of 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one?
1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one has a molecular weight of 261.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one is sourced from PubChem (CID 55130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).