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

ID: ALA2252741

PubChem CID: 11345268

Max Phase: Preclinical

Molecular Formula: C7H9N3O2S2

Molecular Weight: 231.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H9N3O2S2/c1-2-3-13-7(12)8-6(11)5-4-14-10-9-5/h4H,2-3H2,1H3,(H,8,11,12)

Standard InChI Key:  IZPWKRFZNXHZPB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   25.8718  -15.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6568  -16.5737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3393  -17.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9788  -16.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6869  -15.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7676  -16.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9768  -17.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3470  -16.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1358  -16.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7153  -15.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3450  -17.1519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.1338  -17.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3430  -18.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1318  -18.3693    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252741

   S-propyl 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: 231.30

Molecular Weight (Monoisotopic): 231.0136

AlogP: 1.53

#Rotatable Bonds: 3

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: 1.94

CX LogD: 1.74

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.85

Np Likeness Score: -2.02

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