2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol

C19H27N11S2 — CID 126546702

About 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol

2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol (PubChem CID 126546702) has the molecular formula C19H27N11S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol
• PubChem CID: 126546702
• Molecular Formula: C19H27N11S2
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol
• SMILES: Cc1nc(NCCS)nc(NCCNc2nc(NCCN)nc(Sc3ccccc3)n2)n1
• InChI: InChI=1S/C19H27N11S2/c1-13-25-15(27-16(26-13)24-11-12-31)22-9-10-23-18-28-17(21-8-7-20)29-19(30-18)32-14-5-3-2-4-6-14/h2-6,31H,7-12,20H2,1H3,(H2,21,23,28,29,30)(H2,22,24,25,26,27)
• InChIKey: QTSUPANTHJZNSW-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 151.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol?

The IUPAC name of 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol (CID 126546702) is 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol.

What is the SMILES notation for 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol?

The canonical SMILES for 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol is Cc1nc(NCCS)nc(NCCNc2nc(NCCN)nc(Sc3ccccc3)n2)n1.

What is the InChIKey of 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol?

The InChIKey is QTSUPANTHJZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N11S2/c1-13-25-15(27-16(26-13)24-11-12-31)22-9-10-23-18-28-17(21-8-7-20)29-19(30-18)32-14-5-3-2-4-6-14/h2-6,31H,7-12,20H2,1H3,(H2,21,23,28,29,30)(H2,22,24,25,26,27).

What are the key properties of 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol?

2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol has a molecular weight of 473.64 g/mol, XLogP of 1.75, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol is sourced from PubChem (CID 126546702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).