5-(Phenylthio)-1,3,4-thiadiazol-2-amine

ID: ALA4575457

PubChem CID: 14695068

Max Phase: Preclinical

Molecular Formula: C8H7N3S2

Molecular Weight: 209.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(Sc2ccccc2)s1

Standard InChI:  InChI=1S/C8H7N3S2/c9-7-10-11-8(13-7)12-6-4-2-1-3-5-6/h1-5H,(H2,9,10)

Standard InChI Key:  CRXKNSLJDNSFDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   15.0656  -15.9588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3075  -16.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3800  -17.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1804  -17.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6035  -16.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4176  -16.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6071  -15.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923  -16.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1925  -15.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782  -16.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4632  -17.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685  -17.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800  -17.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575457

   2-Amino-5-phenylthio-1,3,4-thiadiazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 209.30

Molecular Weight (Monoisotopic): 209.0081

AlogP: 2.27

#Rotatable Bonds: 2

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.82

Np Likeness Score: -2.20

References

1. Wehrli PM, Uzelac I, Olsson T, Jacso T, Tietze D, Gottfries J..  (2019)  Discovery and development of substituted thiadiazoles as inhibitors of Staphylococcus aureus Sortase A.,  27  (19): [PMID:31420255] [10.1016/j.bmc.2019.115043]

Source

Source(1):

• Scientific Literature