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

C20H32ClN3OS — CID 2824029

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCOc1ccc(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)cc1.Cl
InChIInChI=1S/C20H31N3OS.ClH/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16;/h5-8,15,17H,9-14H2,1-4H3,(H,21,22);1H
InChIKeyAJUXAWHSAOOPQU-UHFFFAOYSA-N
MW398.02 g/mol
LogP4.74
Rot. Bonds4

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

6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2824029) has the molecular formula C20H32ClN3OS and a molecular weight of 398.02 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2824029
Molecular FormulaC20H32ClN3OS
Molecular Weight398.02 g/mol
Exact Mass397.20
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCOc1ccc(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)cc1.Cl
InChIInChI=1S/C20H31N3OS.ClH/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16;/h5-8,15,17H,9-14H2,1-4H3,(H,21,22);1H
InChIKeyAJUXAWHSAOOPQU-UHFFFAOYSA-N
XLogP4.74
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.02
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2824029) is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is COc1ccc(CSC2=NCN(C3CC(C)CC(C)(C)C3)CN2)cc1.Cl.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The InChIKey is AJUXAWHSAOOPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS.ClH/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16;/h5-8,15,17H,9-14H2,1-4H3,(H,21,22);1H.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 398.02 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is sourced from PubChem (CID 2824029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).