4-fluorobenzothioamide

ID: ALA5201008

Cas Number: 22179-72-2

PubChem CID: 737223

Product Number: F168715, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H6FNS

Molecular Weight: 155.20

Names and Identifiers

Canonical SMILES:  NC(=S)c1ccc(F)cc1

Standard InChI:  InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

Standard InChI Key:  VQFOHZWOKJQOGO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.2396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.2396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5201008

   4-Fluorothiobenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 155.20

Molecular Weight (Monoisotopic): 155.0205

AlogP: 1.46

#Rotatable Bonds: 1

Polar Surface Area: 26.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.62

Np Likeness Score: -1.72

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature