3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C15H23N3S — CID 2806862

IUPAC3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCc1ccc(CSC2=NCN(C(C)(C)C)CN2)cc1
InChIInChI=1S/C15H23N3S/c1-12-5-7-13(8-6-12)9-19-14-16-10-18(11-17-14)15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyNDNDMSWVVFFUHL-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.20
Rot. Bonds2

About 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806862) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806862
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCc1ccc(CSC2=NCN(C(C)(C)C)CN2)cc1
InChIInChI=1S/C15H23N3S/c1-12-5-7-13(8-6-12)9-19-14-16-10-18(11-17-14)15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyNDNDMSWVVFFUHL-UHFFFAOYSA-N
XLogP3.20
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806862) is 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Cc1ccc(CSC2=NCN(C(C)(C)C)CN2)cc1.
What is the InChIKey of 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is NDNDMSWVVFFUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12-5-7-13(8-6-12)9-19-14-16-10-18(11-17-14)15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 277.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).