3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride

C16H25ClN3S- — CID 45108819

IUPAC3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCc1c(C)c(C)c(CSC2=NCN(C)CN2)c(C)c1C.[Cl-]
InChIInChI=1S/C16H25N3S.ClH/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16;/h7-9H2,1-6H3,(H,17,18);1H/p-1
InChIKeyIPLASAFPVMMKBJ-UHFFFAOYSA-M
MW326.92 g/mol
LogP0.27
Rot. Bonds2

About 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride

3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108819) has the molecular formula C16H25ClN3S- and a molecular weight of 326.92 g/mol. Its IUPAC name is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108819
Molecular FormulaC16H25ClN3S-
Molecular Weight326.92 g/mol
Exact Mass326.15
IUPAC Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCc1c(C)c(C)c(CSC2=NCN(C)CN2)c(C)c1C.[Cl-]
InChIInChI=1S/C16H25N3S.ClH/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16;/h7-9H2,1-6H3,(H,17,18);1H/p-1
InChIKeyIPLASAFPVMMKBJ-UHFFFAOYSA-M
XLogP0.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.92
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108819) is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride is Cc1c(C)c(C)c(CSC2=NCN(C)CN2)c(C)c1C.[Cl-].
What is the InChIKey of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is IPLASAFPVMMKBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N3S.ClH/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16;/h7-9H2,1-6H3,(H,17,18);1H/p-1.
What are the key properties of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 326.92 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride is sourced from PubChem (CID 45108819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).