Piperidine-1-carbothioic acid (1-pyrimidin-4-yl-ethylidene)-hydrazide

ID: ALA323234

PubChem CID: 9579566

Max Phase: Preclinical

Molecular Formula: C12H17N5S

Molecular Weight: 263.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\N=C(/S)N1CCCCC1)c1ccncn1

Standard InChI:  InChI=1S/C12H17N5S/c1-10(11-5-6-13-9-14-11)15-16-12(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)/b15-10+

Standard InChI Key:  TWTBMAQCGYQFEW-XNTDXEJSSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.9500   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  1  2  0
  5  3  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9 14  1  0
 10  8  1  0
 11  7  1  0
 12  2  1  0
 13  2  1  0
 14 11  2  0
 15  5  1  0
 16 13  1  0
 17 12  1  0
 18 16  1  0
 18 17  1  0
  9 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA323234

   N-[(E)-1-pyrimidin-4-ylethylideneamino]piperidine-1-carbothioamide

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: 263.37

Molecular Weight (Monoisotopic): 263.1205

AlogP: 1.97

#Rotatable Bonds: 2

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.67

CX Basic pKa: 3.23

CX LogP: 1.47

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.38

Np Likeness Score: -1.07

References

1. Easmon J, Heinisch G, Holzer W, Rosenwirth B..  (1992)  Novel thiosemicarbazones derived from formyl- and acyldiazines: synthesis, effects on cell proliferation, and synergism with antiviral agents.,  35  (17): [PMID:1354751] [10.1021/jm00095a027]

Source

Source(1):

• Scientific Literature