1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

C13H19N5S2 — CID 134119395

IUPAC1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1SC
InChIInChI=1S/C13H19N5S2/c1-13(2)17-11(14)16-12(15)18(13)8-5-6-9(19-3)10(7-8)20-4/h5-7H,1-4H3,(H4,14,15,16,17)
InChIKeyBIQXYOGFLXAYET-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.32
Rot. Bonds3

About 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 134119395) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID134119395
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1SC
InChIInChI=1S/C13H19N5S2/c1-13(2)17-11(14)16-12(15)18(13)8-5-6-9(19-3)10(7-8)20-4/h5-7H,1-4H3,(H4,14,15,16,17)
InChIKeyBIQXYOGFLXAYET-UHFFFAOYSA-N
XLogP2.32
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 134119395) is 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is CSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1SC.
What is the InChIKey of 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BIQXYOGFLXAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-13(2)17-11(14)16-12(15)18(13)8-5-6-9(19-3)10(7-8)20-4/h5-7H,1-4H3,(H4,14,15,16,17).
What are the key properties of 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 309.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(methylsulfanyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).