6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

C14H23N9S2 — CID 126730838

About 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 126730838) has the molecular formula C14H23N9S2 and a molecular weight of 381.54 g/mol. Its IUPAC name is 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 126730838
• Molecular Formula: C14H23N9S2
• Molecular Weight: 381.54 g/mol
• Exact Mass: 381.15
• IUPAC Name: 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
• SMILES: CCSc1nc(C)nc(NCCNc2nc(NC)nc(SCC)n2)n1
• InChI: InChI=1S/C14H23N9S2/c1-5-24-13-19-9(3)18-11(22-13)16-7-8-17-12-20-10(15-4)21-14(23-12)25-6-2/h5-8H2,1-4H3,(H,16,18,19,22)(H2,15,17,20,21,23)
• InChIKey: RRZLESCRFRQTHZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 113.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 126730838) is 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is CCSc1nc(C)nc(NCCNc2nc(NC)nc(SCC)n2)n1.

What is the InChIKey of 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?

The InChIKey is RRZLESCRFRQTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N9S2/c1-5-24-13-19-9(3)18-11(22-13)16-7-8-17-12-20-10(15-4)21-14(23-12)25-6-2/h5-8H2,1-4H3,(H,16,18,19,22)(H2,15,17,20,21,23).

What are the key properties of 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?

6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 381.54 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfanyl-2-N-[2-[(4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 126730838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).