2-((2,4-dimethylphenoxy)methyl)-5-methyl-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-7-thione

ID: ALA2288979

PubChem CID: 76316565

Max Phase: Preclinical

Molecular Formula: C14H14N4OS2

Molecular Weight: 318.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2nn3c(C)nc(=S)nc3s2)c(C)c1

Standard InChI:  InChI=1S/C14H14N4OS2/c1-8-4-5-11(9(2)6-8)19-7-12-17-18-10(3)15-13(20)16-14(18)21-12/h4-6H,7H2,1-3H3

Standard InChI Key:  VFROIWSVGHKDGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.6254  -21.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117  -21.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254  -22.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525  -22.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643  -21.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483  -21.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894  -21.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056  -22.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306  -22.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218  -23.2414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148  -21.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008  -22.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042  -22.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144  -23.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257  -22.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223  -22.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075  -21.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413  -23.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030  -20.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576  -20.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867  -21.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 12 11  1  0
 11  9  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  2  0
 17 19  1  0
  6 20  1  0
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288979

   2-[(2,4-Dimethylphenoxy)methyl]-5-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-7-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.43

Molecular Weight (Monoisotopic): 318.0609

AlogP: 3.42

#Rotatable Bonds: 3

Polar Surface Area: 52.31

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -2.02

References

1. TIWARI N, DWIVEDI B, NIZAMUDDIN.  (1990)  Synthesis of Some 2-Aryloxymethyl-1, 3, 4-thiadiazolo[2, 3-b]-quinazolin-4-ones and 2-Aryloxymethyl-5-substituted-1, 3, 4-thiadiazolo[3, 2-a]-s-triazin-7-thiones as Potential Biocides,  15  (3): [10.1584/jpestics.15.357]

Source

Source(1):

• Scientific Literature