2-octylthio-4-pyridinecarbothioamide

ID: ALA2288605

PubChem CID: 3009105

Max Phase: Preclinical

Molecular Formula: C14H22N2S2

Molecular Weight: 282.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCSc1cc(C(N)=S)ccn1

Standard InChI:  InChI=1S/C14H22N2S2/c1-2-3-4-5-6-7-10-18-13-11-12(14(15)17)8-9-16-13/h8-9,11H,2-7,10H2,1H3,(H2,15,17)

Standard InChI Key:  YEKKPPGBILFZQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6160  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924  -24.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042  -23.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160  -24.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687  -24.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805  -26.1141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279  -25.2928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066  -24.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0184  -25.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  7  9  2  0
  3  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 11  1  0
  1 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288605

   2-Octylsulfanylpyridine-4-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: 282.48

Molecular Weight (Monoisotopic): 282.1224

AlogP: 4.17

#Rotatable Bonds: 9

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 2.88

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: -1.06

References

1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V..  (2002)  Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents.,  57  (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9]

Source

Source(1):

• Scientific Literature