5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine

C17H17N3S — CID 135770912

IUPAC5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=CS/C(=N\c3ccccc3)NN2)cc1C
InChIInChI=1S/C17H17N3S/c1-12-8-9-14(10-13(12)2)16-11-21-17(20-19-16)18-15-6-4-3-5-7-15/h3-11,19H,1-2H3,(H,18,20)
InChIKeyHMVHYZWSNXGILY-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.13
Rot. Bonds2

About 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine

5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135770912) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135770912
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=CS/C(=N\c3ccccc3)NN2)cc1C
InChIInChI=1S/C17H17N3S/c1-12-8-9-14(10-13(12)2)16-11-21-17(20-19-16)18-15-6-4-3-5-7-15/h3-11,19H,1-2H3,(H,18,20)
InChIKeyHMVHYZWSNXGILY-UHFFFAOYSA-N
XLogP4.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135770912) is 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=CS/C(=N\c3ccccc3)NN2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HMVHYZWSNXGILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-8-9-14(10-13(12)2)16-11-21-17(20-19-16)18-15-6-4-3-5-7-15/h3-11,19H,1-2H3,(H,18,20).
What are the key properties of 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 295.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-phenyl-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135770912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).