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

C24H40ClN3S — CID 134117846

IUPAC6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C.Cl
InChIInChI=1S/C24H39N3S.ClH/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);1H
InChIKeyZTSRTWJWQKERPX-UHFFFAOYSA-N
MW438.13 g/mol
LogP6.27
Rot. Bonds3

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

6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 134117846) has the molecular formula C24H40ClN3S and a molecular weight of 438.13 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;hydrochloride.

Molecular Properties

Compound Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID134117846
Molecular FormulaC24H40ClN3S
Molecular Weight438.13 g/mol
Exact Mass437.26
IUPAC Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C.Cl
InChIInChI=1S/C24H39N3S.ClH/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);1H
InChIKeyZTSRTWJWQKERPX-UHFFFAOYSA-N
XLogP6.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.13
LogP ≤ 56.27
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;hydrochloride 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-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108819
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108823
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-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806731
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-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
CID 134117847

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;hydrochloride?
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;hydrochloride (CID 134117846) is 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1c(C)c(C)c(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)c(C)c1C.Cl.
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;hydrochloride?
The InChIKey is ZTSRTWJWQKERPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3S.ClH/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);1H.
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;hydrochloride?
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 438.13 g/mol, XLogP of 6.27, 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;hydrochloride is sourced from PubChem (CID 134117846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).