bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)

C54H92N12O4S2 — CID 173357760

About bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)

bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate) (PubChem CID 173357760) has the molecular formula C54H92N12O4S2 and a molecular weight of 1037.54 g/mol. Its IUPAC name is bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate).

Molecular Properties

• Compound Name: bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)
• PubChem CID: 173357760
• Molecular Formula: C54H92N12O4S2
• Molecular Weight: 1037.54 g/mol
• Exact Mass: 1036.68
• IUPAC Name: bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)
• SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1.CCNc1nc(NC(C)(C)C)nc(SC)n1.CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
• InChI: InChI=1S/2C17H27NO2.2C10H19N5S/c2*1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7;2*1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h2*9-10H,1-8H3,(H,18,19);2*6H2,1-5H3,(H2,11,12,13,14,15)
• InChIKey: IJIREBVNPQXCIP-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 202.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.54
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)?

The IUPAC name of bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate) (CID 173357760) is bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate).

What is the SMILES notation for bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)?

The canonical SMILES for bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate) is CCNc1nc(NC(C)(C)C)nc(SC)n1.CCNc1nc(NC(C)(C)C)nc(SC)n1.CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.

What is the InChIKey of bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)?

The InChIKey is IJIREBVNPQXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27NO2.2C10H19N5S/c2*1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7;2*1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h2*9-10H,1-8H3,(H,18,19);2*6H2,1-5H3,(H2,11,12,13,14,15).

What are the key properties of bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate)?

bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate) has a molecular weight of 1037.54 g/mol, XLogP of 13.09, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine);bis((2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate) is sourced from PubChem (CID 173357760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).