4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine

C13H24N4OS — CID 80884807

IUPAC4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(NCCC)nc(OC(C)C)n1
InChIInChI=1S/C13H24N4OS/c1-5-7-9-19-13-16-11(14-8-6-2)15-12(17-13)18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15,16,17)
InChIKeyZKZJVYFYNYKAJU-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.37
Rot. Bonds9

About 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine

4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine (PubChem CID 80884807) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
PubChem CID80884807
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(NCCC)nc(OC(C)C)n1
InChIInChI=1S/C13H24N4OS/c1-5-7-9-19-13-16-11(14-8-6-2)15-12(17-13)18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15,16,17)
InChIKeyZKZJVYFYNYKAJU-UHFFFAOYSA-N
XLogP3.37
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine (CID 80884807) is 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine is CCCCSc1nc(NCCC)nc(OC(C)C)n1.
What is the InChIKey of 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The InChIKey is ZKZJVYFYNYKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-5-7-9-19-13-16-11(14-8-6-2)15-12(17-13)18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15,16,17).
What are the key properties of 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine has a molecular weight of 284.43 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80884807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).