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

ID: ALA2252744

PubChem CID: 11471741

Max Phase: Preclinical

Molecular Formula: C11H17N3O2S2

Molecular Weight: 287.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H17N3O2S2/c1-2-3-4-5-6-7-17-11(16)12-10(15)9-8-18-14-13-9/h8H,2-7H2,1H3,(H,12,15,16)

Standard InChI Key:  YGSADQUVBMSUJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.4525  -20.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375  -21.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200  -21.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595  -21.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2676  -20.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482  -21.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575  -22.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277  -21.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165  -21.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959  -20.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257  -22.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7145  -22.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237  -23.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7124  -23.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9217  -24.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104  -24.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2899  -23.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0787  -23.9468    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252744

   S-heptyl 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: 287.41

Molecular Weight (Monoisotopic): 287.0762

AlogP: 3.09

#Rotatable Bonds: 7

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: 3.71

CX LogD: 3.52

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.41

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