2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione

C14H13N5O2S — CID 154139923

IUPAC2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione
SMILESCCNc1nc(SC)nc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H13N5O2S/c1-3-15-12-16-13(18-14(17-12)22-2)19-10(20)8-6-4-5-7-9(8)11(19)21/h4-7H,3H2,1-2H3,(H,15,16,17,18)
InChIKeyXUZGQOQQDLTZCP-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.83
Rot. Bonds4

About 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione

2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione (PubChem CID 154139923) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione
PubChem CID154139923
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione
SMILESCCNc1nc(SC)nc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H13N5O2S/c1-3-15-12-16-13(18-14(17-12)22-2)19-10(20)8-6-4-5-7-9(8)11(19)21/h4-7H,3H2,1-2H3,(H,15,16,17,18)
InChIKeyXUZGQOQQDLTZCP-UHFFFAOYSA-N
XLogP1.83
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione (CID 154139923) is 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione is CCNc1nc(SC)nc(N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione?
The InChIKey is XUZGQOQQDLTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-3-15-12-16-13(18-14(17-12)22-2)19-10(20)8-6-4-5-7-9(8)11(19)21/h4-7H,3H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione?
2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione has a molecular weight of 315.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 154139923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).