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

C17H28ClN3S — CID 2806741

IUPAC3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1.Cl
InChIInChI=1S/C17H27N3S.ClH/c1-7-20-9-18-17(19-10-20)21-8-16-14(5)12(3)11(2)13(4)15(16)6;/h7-10H2,1-6H3,(H,18,19);1H
InChIKeyQFQPRVTWHAGWJW-UHFFFAOYSA-N
MW341.95 g/mol
LogP4.08
Rot. Bonds3

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

3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2806741) has the molecular formula C17H28ClN3S and a molecular weight of 341.95 g/mol. Its IUPAC name is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2806741
Molecular FormulaC17H28ClN3S
Molecular Weight341.95 g/mol
Exact Mass341.17
IUPAC Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1.Cl
InChIInChI=1S/C17H27N3S.ClH/c1-7-20-9-18-17(19-10-20)21-8-16-14(5)12(3)11(2)13(4)15(16)6;/h7-10H2,1-6H3,(H,18,19);1H
InChIKeyQFQPRVTWHAGWJW-UHFFFAOYSA-N
XLogP4.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2806741) is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is CCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1.Cl.
What is the InChIKey of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The InChIKey is QFQPRVTWHAGWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S.ClH/c1-7-20-9-18-17(19-10-20)21-8-16-14(5)12(3)11(2)13(4)15(16)6;/h7-10H2,1-6H3,(H,18,19);1H.
What are the key properties of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 341.95 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is sourced from PubChem (CID 2806741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).