1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione

C13H17N3O2S — CID 62927371

IUPAC1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
SMILESCc1ccsc1CNCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C13H17N3O2S/c1-10-3-8-19-11(10)9-14-4-5-16-7-6-15(2)12(17)13(16)18/h3,6-8,14H,4-5,9H2,1-2H3
InChIKeyFSHUJRMKLLBHEW-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.71
Rot. Bonds5

About 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione

1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione (PubChem CID 62927371) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
PubChem CID62927371
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
SMILESCc1ccsc1CNCCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C13H17N3O2S/c1-10-3-8-19-11(10)9-14-4-5-16-7-6-15(2)12(17)13(16)18/h3,6-8,14H,4-5,9H2,1-2H3
InChIKeyFSHUJRMKLLBHEW-UHFFFAOYSA-N
XLogP0.71
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione?
The IUPAC name of 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione (CID 62927371) is 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione is Cc1ccsc1CNCCn1ccn(C)c(=O)c1=O.
What is the InChIKey of 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione?
The InChIKey is FSHUJRMKLLBHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-3-8-19-11(10)9-14-4-5-16-7-6-15(2)12(17)13(16)18/h3,6-8,14H,4-5,9H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione?
1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione has a molecular weight of 279.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione is sourced from PubChem (CID 62927371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).