Carbamothioic Acid,(1,2,3-Thiadiazole-4-ylcarbonyl)-,S-Octyl Ester

ID: ALA2252745

PubChem CID: 11312668

Max Phase: Preclinical

Molecular Formula: C12H19N3O2S2

Molecular Weight: 301.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCSC(=O)NC(=O)c1csnn1

Standard InChI:  InChI=1S/C12H19N3O2S2/c1-2-3-4-5-6-7-8-18-12(17)13-11(16)10-9-19-15-14-10/h9H,2-8H2,1H3,(H,13,16,17)

Standard InChI Key:  HGZBPBZPQKGGGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   18.7441  -20.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5291  -20.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2116  -21.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8511  -20.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5592  -19.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6398  -20.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8491  -21.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2193  -20.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081  -20.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5875  -20.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2173  -21.3782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0061  -21.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2153  -22.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0040  -22.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2133  -23.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0020  -23.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5815  -23.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3703  -23.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9498  -22.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  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
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252745

   S-octyl N-(thiadiazole-4-carbonyl)carbamothioate

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: 301.44

Molecular Weight (Monoisotopic): 301.0919

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 3.96

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.33

References

1. Li Z, Wu Z, Luo F..  (2005)  Synthesis and antifungal activities of alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamates and S-alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamothioates.,  53  (10): [PMID:15884810] [10.1021/jf0501746]

Source

Source(1):

• Scientific Literature