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

ID: ALA1099299

PubChem CID: 46886573

Max Phase: Preclinical

Molecular Formula: C13H15N3OS2

Molecular Weight: 293.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(=O)NC(=S)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C13H15N3OS2/c1-2-3-8-11(17)15-12(18)16-13-14-9-6-4-5-7-10(9)19-13/h4-7H,2-3,8H2,1H3,(H2,14,15,16,17,18)

Standard InChI Key:  MXHOSESYUIGTMK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5112  -17.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201  -16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975  -15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735  -15.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858  -17.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698  -16.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356  -16.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174  -17.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374  -17.7626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297  -17.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464  -17.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586  -17.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508  -16.6140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753  -17.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797  -16.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876  -17.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042  -17.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165  -17.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335  -17.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0
  4  6  1  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  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1099299

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

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: 293.42

Molecular Weight (Monoisotopic): 293.0657

AlogP: 3.30

#Rotatable Bonds: 4

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: 9.29

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -2.55

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