1-(furan-2-ylmethyl)-3-(4-iodophenyl)thiourea

ID: ALA4866910

PubChem CID: 2204858

Max Phase: Preclinical

Molecular Formula: C12H11IN2OS

Molecular Weight: 358.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  S=C(NCc1ccco1)Nc1ccc(I)cc1

Standard InChI:  InChI=1S/C12H11IN2OS/c13-9-3-5-10(6-4-9)15-12(17)14-8-11-2-1-7-16-11/h1-7H,8H2,(H2,14,15,17)

Standard InChI Key:  WKEGIFUZFBNQGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   40.6334  -26.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6323  -27.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3470  -27.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0635  -27.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0607  -26.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3453  -26.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9189  -26.0360    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   42.7786  -27.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4923  -27.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2074  -27.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9211  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4910  -26.4480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   45.6363  -27.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7240  -28.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5312  -28.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9425  -27.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3896  -27.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866910

   1-(2-Furylmethyl)-3-(4-iodophenyl)thiourea

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: 358.20

Molecular Weight (Monoisotopic): 357.9637

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 37.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -2.57

References

1.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data