SID22402444

ID: ALA1323624

PubChem CID: 848930

Max Phase: Preclinical

Molecular Formula: C13H13N3O2S2

Molecular Weight: 307.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(S)=NNC(=O)c2cccs2)cc1

Standard InChI:  InChI=1S/C13H13N3O2S2/c1-18-10-6-4-9(5-7-10)14-13(19)16-15-12(17)11-3-2-8-20-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)

Standard InChI Key:  CDMJIFSWLUXAQT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.5339   -2.6192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.0718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    3.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 16  1  0
  2 11  1  0
  3  9  2  0
  4 13  1  0
  4 20  1  0
  7  5  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 11  2  3
  8  9  1  0
  8 12  2  0
 10 14  2  0
 10 15  1  0
 12 17  1  0
 13 18  2  0
 13 19  1  0
 14 18  1  0
 15 19  2  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1323624

   1-(4-Methoxyphenyl)-3-[[oxo(thiophen-2-yl)methyl]amino]thiourea

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: 307.40

Molecular Weight (Monoisotopic): 307.0449

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 62.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.63

CX Basic pKa: 0.38

CX LogP: 3.23

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays