3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C17H28N3S+ — CID 6929862

IUPAC3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=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)/p+1
InChIKeyMCTXLSSLBNCAKW-UHFFFAOYSA-O
MW306.50 g/mol
LogP2.24
Rot. Bonds3

About 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6929862) has the molecular formula C17H28N3S+ and a molecular weight of 306.50 g/mol. Its IUPAC name is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6929862
Molecular FormulaC17H28N3S+
Molecular Weight306.50 g/mol
Exact Mass306.20
IUPAC Name3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=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)/p+1
InChIKeyMCTXLSSLBNCAKW-UHFFFAOYSA-O
XLogP2.24
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6929862) is 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is CC[NH+]1CN=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]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is MCTXLSSLBNCAKW-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 306.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6929862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).