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

C16H26ClN3S — CID 2806731

IUPAC3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
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
InChIKeyIPLASAFPVMMKBJ-UHFFFAOYSA-N
MW327.93 g/mol
LogP3.69
Rot. Bonds2

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

3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2806731) has the molecular formula C16H26ClN3S and a molecular weight of 327.93 g/mol. Its IUPAC name is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2806731
Molecular FormulaC16H26ClN3S
Molecular Weight327.93 g/mol
Exact Mass327.15
IUPAC Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
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
InChIKeyIPLASAFPVMMKBJ-UHFFFAOYSA-N
XLogP3.69
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.93
LogP ≤ 53.69
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;hydrochloride?
The IUPAC name of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2806731) is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride 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;hydrochloride?
The InChIKey is IPLASAFPVMMKBJ-UHFFFAOYSA-N. 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.
What are the key properties of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 327.93 g/mol, XLogP of 3.69, 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;hydrochloride is sourced from PubChem (CID 2806731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).