6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione

C46H88N10S4 — CID 139608353

About 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione

6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione (PubChem CID 139608353) has the molecular formula C46H88N10S4 and a molecular weight of 909.55 g/mol. Its IUPAC name is 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione.

Molecular Properties

• Compound Name: 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
• PubChem CID: 139608353
• Molecular Formula: C46H88N10S4
• Molecular Weight: 909.55 g/mol
• Exact Mass: 908.61
• IUPAC Name: 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
• SMILES: CCCCCCCCN(CCCCCCCC)c1nc(SCNCCCCCCNCSc2nc(N(CCCCCCCC)CCCCCCCC)[nH]c(=S)n2)nc(=S)[nH]1
• InChI: InChI=1S/C46H88N10S4/c1-5-9-13-17-23-29-35-55(36-30-24-18-14-10-6-2)41-49-43(57)53-45(51-41)59-39-47-33-27-21-22-28-34-48-40-60-46-52-42(50-44(58)54-46)56(37-31-25-19-15-11-7-3)38-32-26-20-16-12-8-4/h47-48H,5-40H2,1-4H3,(H,49,51,53,57)(H,50,52,54,58)
• InChIKey: RHIRDPFWMBHQHF-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.55
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?

The IUPAC name of 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione (CID 139608353) is 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione.

What is the SMILES notation for 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?

The canonical SMILES for 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione is CCCCCCCCN(CCCCCCCC)c1nc(SCNCCCCCCNCSc2nc(N(CCCCCCCC)CCCCCCCC)[nH]c(=S)n2)nc(=S)[nH]1.

What is the InChIKey of 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?

The InChIKey is RHIRDPFWMBHQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N10S4/c1-5-9-13-17-23-29-35-55(36-30-24-18-14-10-6-2)41-49-43(57)53-45(51-41)59-39-47-33-27-21-22-28-34-48-40-60-46-52-42(50-44(58)54-46)56(37-31-25-19-15-11-7-3)38-32-26-20-16-12-8-4/h47-48H,5-40H2,1-4H3,(H,49,51,53,57)(H,50,52,54,58).

What are the key properties of 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?

6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione has a molecular weight of 909.55 g/mol, XLogP of 13.98, 43 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione is sourced from PubChem (CID 139608353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).