6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C11H16N3S+ — CID 6929854

IUPAC6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESC[NH+]1CN=C(SCc2ccccc2)NC1
InChIInChI=1S/C11H15N3S/c1-14-8-12-11(13-9-14)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/p+1
InChIKeyDEIOEQHACRYLDV-UHFFFAOYSA-O
MW222.34 g/mol
LogP0.31
Rot. Bonds2

About 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6929854) has the molecular formula C11H16N3S+ and a molecular weight of 222.34 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6929854
Molecular FormulaC11H16N3S+
Molecular Weight222.34 g/mol
Exact Mass222.11
IUPAC Name6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESC[NH+]1CN=C(SCc2ccccc2)NC1
InChIInChI=1S/C11H15N3S/c1-14-8-12-11(13-9-14)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/p+1
InChIKeyDEIOEQHACRYLDV-UHFFFAOYSA-O
XLogP0.31
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-benzylsulfanyl-3-methyl-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 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6929854) is 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is C[NH+]1CN=C(SCc2ccccc2)NC1.
What is the InChIKey of 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is DEIOEQHACRYLDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3S/c1-14-8-12-11(13-9-14)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/p+1.
What are the key properties of 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 222.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6929854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).