2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione

C13H16N4O2S — CID 60667143

IUPAC2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCSc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C13H16N4O2S/c1-16-12(18)11(15-17(2)13(16)19)14-8-9-20-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyIYOQOCQGWDPMBN-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.68
Rot. Bonds5

About 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione

2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione (PubChem CID 60667143) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione
PubChem CID60667143
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCCSc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C13H16N4O2S/c1-16-12(18)11(15-17(2)13(16)19)14-8-9-20-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyIYOQOCQGWDPMBN-UHFFFAOYSA-N
XLogP0.68
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione (CID 60667143) is 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione is Cn1nc(NCCSc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione?
The InChIKey is IYOQOCQGWDPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16-12(18)11(15-17(2)13(16)19)14-8-9-20-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione?
2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione has a molecular weight of 292.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60667143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).