ID: ALA2285784

Max Phase: Preclinical

Molecular Formula: C8H13N3OS2

Molecular Weight: 231.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C1CSC(C#N)(C(N)=O)SC1

Standard InChI:  InChI=1S/C8H13N3OS2/c1-11(2)6-3-13-8(5-9,7(10)12)14-4-6/h6H,3-4H2,1-2H3,(H2,10,12)

Standard InChI Key:  ZCARYTJGOVGWAP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 231.35

Molecular Weight (Monoisotopic): 231.0500

AlogP: 0.10

#Rotatable Bonds: 2

Polar Surface Area: 70.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 0.42

CX LogD: -0.56

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.73

Np Likeness Score: -0.40

References

1. MITSUDERA H, KONISHI K.  (1991)  Synthesis and Insecticidal Activity of 5-Dimethylamino-1, 3dithianes,  16  (3): [10.1584/jpestics.16.397]

2. MITSUDERA H, KONISHI K.  (1991)  Synthesis and Insecticidal Activity of 1, 3-Dithianes,  16  (3): [10.1584/jpestics.16.387]

Source

Source(1):

• Scientific Literature