2-(1-phenylhexylidene)hydrazinecarbothioamide

ID: ALA4593432

PubChem CID: 6384642

Max Phase: Preclinical

Molecular Formula: C13H19N3S

Molecular Weight: 249.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C(=N\NC(N)=S)c1ccccc1

Standard InChI:  InChI=1S/C13H19N3S/c1-2-3-5-10-12(15-16-13(14)17)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H3,14,16,17)/b15-12+

Standard InChI Key:  JDUCHZITNJKBHX-NTCAYCPXSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   14.9969  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9958  -13.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7038  -13.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4135  -13.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4107  -12.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7020  -12.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1218  -13.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8289  -13.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5373  -13.9444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2443  -13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9527  -13.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2430  -12.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1231  -14.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4161  -15.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4173  -15.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7103  -16.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0019  -15.9929    0.0000 C   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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4593432

   [(E)-1-phenylhexylideneamino]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: 249.38

Molecular Weight (Monoisotopic): 249.1300

AlogP: 2.80

#Rotatable Bonds: 6

Polar Surface Area: 50.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 2.69

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.35

Np Likeness Score: -1.14

References

1. Hałdys K, Latajka R..  (2019)  Thiosemicarbazones with tyrosinase inhibitory activity.,  10  (3): [PMID:31015905] [10.1039/C9MD00005D]

Source

Source(1):

• Scientific Literature