SID17512956

ID: ALA1794145

Cas Number: 443652-48-0

PubChem CID: 3958868

Max Phase: Preclinical

Molecular Formula: C9H18N2O2S2

Molecular Weight: 250.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N=C(S)NC1(C)CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C9H18N2O2S2/c1-7(2)10-8(14)11-9(3)4-5-15(12,13)6-9/h7H,4-6H2,1-3H3,(H2,10,11,14)

Standard InChI Key:  QLIRUCINFZPASQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3844    0.9197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.3197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -1.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -2.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 10  1  0
  2 11  1  0
  5  7  1  0
  5 11  1  0
  6 11  2  3
  6 13  1  0
  7  8  1  0
  7  9  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794145

   3-Methyl-3-({[(methylethyl)amino]thioxomethyl}amino)thiolane-1,1-dione

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: 250.39

Molecular Weight (Monoisotopic): 250.0810

AlogP: 0.85

#Rotatable Bonds: 2

Polar Surface Area: 58.53

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.30

CX Basic pKa: 13.97

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.43

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays