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

C24H39N3S — CID 134117847

IUPAC6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C
InChIInChI=1S/C24H39N3S/c1-15-9-21(11-24(7,8)10-15)27-13-25-23(26-14-27)28-12-22-19(5)17(3)16(2)18(4)20(22)6/h15,21H,9-14H2,1-8H3,(H,25,26)
InChIKeyNRHLSAXEOFJKGZ-UHFFFAOYSA-N
MW401.66 g/mol
LogP5.85
Rot. Bonds3

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

6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 134117847) has the molecular formula C24H39N3S and a molecular weight of 401.66 g/mol. Its IUPAC name is 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID134117847
Molecular FormulaC24H39N3S
Molecular Weight401.66 g/mol
Exact Mass401.29
IUPAC Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C
InChIInChI=1S/C24H39N3S/c1-15-9-21(11-24(7,8)10-15)27-13-25-23(26-14-27)28-12-22-19(5)17(3)16(2)18(4)20(22)6/h15,21H,9-14H2,1-8H3,(H,25,26)
InChIKeyNRHLSAXEOFJKGZ-UHFFFAOYSA-N
XLogP5.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Related Compounds

1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806822
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108823
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806732
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806742
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride
CID 45108444
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806741
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
CID 2806821
3-Methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6929858
3-Ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6929862
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 134117846

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine (CID 134117847) is 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine is Cc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C.
What is the InChIKey of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is NRHLSAXEOFJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3S/c1-15-9-21(11-24(7,8)10-15)27-13-25-23(26-14-27)28-12-22-19(5)17(3)16(2)18(4)20(22)6/h15,21H,9-14H2,1-8H3,(H,25,26).
What are the key properties of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 401.66 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 134117847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).