1-(1, 3-Benzothiazol-2-yl)-3-benzoylthiourea

ID: ALA1096645

PubChem CID: 823445

Max Phase: Preclinical

Molecular Formula: C15H11N3OS2

Molecular Weight: 313.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1

Standard InChI:  InChI=1S/C15H11N3OS2/c19-13(10-6-2-1-3-7-10)17-14(20)18-15-16-11-8-4-5-9-12(11)21-15/h1-9H,(H2,16,17,18,19,20)

Standard InChI Key:  PUOOZDPZFFNTFG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   22.0601   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4690   -6.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0464   -5.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2221   -5.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2344   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185   -6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0128   -6.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9310   -7.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860   -7.8802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2187   -7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5019   -7.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7896   -7.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4975   -6.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0727   -7.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0683   -6.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3605   -7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9366   -8.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6583   -9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3673   -8.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 11 12  1  0
  5  1  1  0
 11 13  2  0
  2  3  1  0
 12 14  1  0
 14 15  2  0
  3  4  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096645

   N-(1,3-benzothiazol-2-ylcarbamothioyl)benzamide

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: 313.41

Molecular Weight (Monoisotopic): 313.0344

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.60

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -2.49

References

1. Saeed S, Rashid N, Jones PG, Ali M, Hussain R..  (2010)  Synthesis, characterization and biological evaluation of some thiourea derivatives bearing benzothiazole moiety as potential antimicrobial and anticancer agents.,  45  (4): [PMID:20056520] [10.1016/j.ejmech.2009.12.016]

Source

Source(1):

• Scientific Literature