SID107196

ID: ALA1977919

Chembl Id: CHEMBL1977919

Cas Number: 6625-99-6

PubChem CID: 3312751

Max Phase: Preclinical

Molecular Formula: C5H7N3S2

Molecular Weight: 173.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(=S)n(C)c1=S

Standard InChI:  InChI=1S/C5H7N3S2/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)

Standard InChI Key:  IHJNIXUYERUSID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1977919

   4,6-Dimethyl-3,5-dithioxo-2,3,4,5-tetrahydro-1,2,4-triazine

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: 173.27

Molecular Weight (Monoisotopic): 173.0081

AlogP: 1.52

#Rotatable Bonds: 0

Polar Surface Area: 33.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa:

CX LogP: 1.14

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.60

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays