4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine

C13H16N4OS — CID 80887476

IUPAC4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESCC(C)Oc1nc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H16N4OS/c1-9(2)18-12-15-11(14)16-13(17-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyXYQAWLKWNRLVRG-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.53
Rot. Bonds5

About 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine

4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (PubChem CID 80887476) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
PubChem CID80887476
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESCC(C)Oc1nc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H16N4OS/c1-9(2)18-12-15-11(14)16-13(17-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyXYQAWLKWNRLVRG-UHFFFAOYSA-N
XLogP2.53
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (CID 80887476) is 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is CC(C)Oc1nc(N)nc(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The InChIKey is XYQAWLKWNRLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9(2)18-12-15-11(14)16-13(17-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine has a molecular weight of 276.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80887476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).