4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine

C13H26N6S — CID 20532615

IUPAC4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine
SMILESCCSNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1
InChIInChI=1S/C13H26N6S/c1-8-20-19-11-15-9(17-12(2,3)4)14-10(16-11)18-13(5,6)7/h8H2,1-7H3,(H3,14,15,16,17,18,19)
InChIKeyACAFMTVYHGHYGK-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.37
Rot. Bonds5

About 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine

4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 20532615) has the molecular formula C13H26N6S and a molecular weight of 298.46 g/mol. Its IUPAC name is 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine
PubChem CID20532615
Molecular FormulaC13H26N6S
Molecular Weight298.46 g/mol
Exact Mass298.19
IUPAC Name4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine
SMILESCCSNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1
InChIInChI=1S/C13H26N6S/c1-8-20-19-11-15-9(17-12(2,3)4)14-10(16-11)18-13(5,6)7/h8H2,1-7H3,(H3,14,15,16,17,18,19)
InChIKeyACAFMTVYHGHYGK-UHFFFAOYSA-N
XLogP3.37
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine (CID 20532615) is 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine is CCSNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1.
What is the InChIKey of 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ACAFMTVYHGHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6S/c1-8-20-19-11-15-9(17-12(2,3)4)14-10(16-11)18-13(5,6)7/h8H2,1-7H3,(H3,14,15,16,17,18,19).
What are the key properties of 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 298.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-ditert-butyl-2-N-ethylsulfanyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20532615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).