2-(1-phenylheptylidene)hydrazinecarbothioamide

ID: ALA4440593

PubChem CID: 155514835

Max Phase: Preclinical

Molecular Formula: C14H21N3S

Molecular Weight: 263.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H21N3S/c1-2-3-4-8-11-13(16-17-14(15)18)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H3,15,17,18)/b16-13+

Standard InChI Key:  FHSJGYQVDZLLOV-DTQAZKPQSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   15.7398  -18.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7387  -19.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4467  -20.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1564  -19.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536  -18.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4449  -18.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8647  -20.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5718  -19.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802  -20.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9872  -19.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6956  -20.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9859  -18.9042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8660  -20.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1590  -21.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1602  -22.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4532  -22.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4545  -23.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474  -23.8140    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
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4440593

   ---

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: 263.41

Molecular Weight (Monoisotopic): 263.1456

AlogP: 3.19

#Rotatable Bonds: 7

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: 2.72

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.34

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Scientific Literature