2-(3-methyl-1-phenylbutylidene)hydrazinecarbothioamide

ID: ALA4435353

PubChem CID: 155511179

Max Phase: Preclinical

Molecular Formula: C12H17N3S

Molecular Weight: 235.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H17N3S/c1-9(2)8-11(14-15-12(13)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,13,15,16)/b14-11+

Standard InChI Key:  ULZWWKRPQNPHKQ-SDNWHVSQSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.9816   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9805   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885   -4.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3982   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867   -3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1065   -4.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8136   -4.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5220   -4.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2290   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9374   -4.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277   -3.5220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008   -5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -6.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924   -5.5706    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
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4435353

   ---

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: 235.36

Molecular Weight (Monoisotopic): 235.1143

AlogP: 2.27

#Rotatable Bonds: 4

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: 2.65

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: -1.19

References

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

Source

Source(1):

• Scientific Literature