3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine

C11H13N3S — CID 170909236

IUPAC3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(C)=NN1Cc1ccccc1
InChIInChI=1S/C11H13N3S/c1-9-8-15-11(12)14(13-9)7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-11-
InChIKeyPAGQIQHPJALJKS-QXMHVHEDSA-N
MW219.31 g/mol
LogP2.55
Rot. Bonds2

About 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine

3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 170909236) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID170909236
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(C)=NN1Cc1ccccc1
InChIInChI=1S/C11H13N3S/c1-9-8-15-11(12)14(13-9)7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-11-
InChIKeyPAGQIQHPJALJKS-QXMHVHEDSA-N
XLogP2.55
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine 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-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine (CID 170909236) is 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine is [H]/N=C1\SCC(C)=NN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is PAGQIQHPJALJKS-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H13N3S/c1-9-8-15-11(12)14(13-9)7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-11-.
What are the key properties of 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine?
3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 219.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 170909236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).