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

C20H31ClN3OS- — CID 45108846

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride
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/p-1
InChIKeyAJUXAWHSAOOPQU-UHFFFAOYSA-M
MW397.01 g/mol
LogP1.32
Rot. Bonds4

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

6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108846) has the molecular formula C20H31ClN3OS- and a molecular weight of 397.01 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108846
Molecular FormulaC20H31ClN3OS-
Molecular Weight397.01 g/mol
Exact Mass396.19
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride
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/p-1
InChIKeyAJUXAWHSAOOPQU-UHFFFAOYSA-M
XLogP1.32
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.01
LogP ≤ 51.32
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 chloride?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108846) is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride 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 chloride?
The InChIKey is AJUXAWHSAOOPQU-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 397.01 g/mol, XLogP of 1.32, 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 chloride is sourced from PubChem (CID 45108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).