4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile

ID: ALA4864031

Cas Number: 54585-47-6

PubChem CID: 676510

Product Number: C698683, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8N2S

Molecular Weight: 164.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C#N)c(=S)[nH]1

Standard InChI:  InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)

Standard InChI Key:  CZRHEROEPICLRO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   25.0069  -19.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0069  -20.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7122  -20.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4174  -20.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4174  -19.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7122  -19.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7122  -18.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2998  -20.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1231  -19.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8320  -18.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1246  -20.6661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  8  1  0
  9 10  3  0
  5  9  1  0
  4 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864031

   3-Cyano-4，6-Dimethyl-2-Mercaptopyridine

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: 164.23

Molecular Weight (Monoisotopic): 164.0408

AlogP: 2.23

#Rotatable Bonds: ┄

Polar Surface Area: 39.58

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: ┄

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -1.80

References

1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW..  (2021)  Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).,  64  (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336]

Source

Source(1):

• Scientific Literature