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

C17H27ClN3S- — CID 45108823

IUPAC3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
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/p-1
InChIKeyQFQPRVTWHAGWJW-UHFFFAOYSA-M
MW340.94 g/mol
LogP0.66
Rot. Bonds3

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

3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108823) has the molecular formula C17H27ClN3S- and a molecular weight of 340.94 g/mol. Its IUPAC name is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108823
Molecular FormulaC17H27ClN3S-
Molecular Weight340.94 g/mol
Exact Mass340.16
IUPAC Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
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/p-1
InChIKeyQFQPRVTWHAGWJW-UHFFFAOYSA-M
XLogP0.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.94
LogP ≤ 50.66
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 chloride?
The IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108823) is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride 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 chloride?
The InChIKey is QFQPRVTWHAGWJW-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 340.94 g/mol, XLogP of 0.66, 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 chloride is sourced from PubChem (CID 45108823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).