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

C17H27N3S — CID 2806742

IUPAC3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1
InChIInChI=1S/C17H27N3S/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)
InChIKeyMCTXLSSLBNCAKW-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.66
Rot. Bonds3

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

3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806742) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806742
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1
InChIInChI=1S/C17H27N3S/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)
InChIKeyMCTXLSSLBNCAKW-UHFFFAOYSA-N
XLogP3.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.66
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?
The IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806742) is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is CCN1CN=C(SCc2c(C)c(C)c(C)c(C)c2C)NC1.
What is the InChIKey of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MCTXLSSLBNCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/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).
What are the key properties of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 305.49 g/mol, XLogP of 3.66, 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 is sourced from PubChem (CID 2806742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).