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

ID: ALA2252742

PubChem CID: 11242026

Max Phase: Preclinical

Molecular Formula: C8H11N3O2S2

Molecular Weight: 245.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H11N3O2S2/c1-2-3-4-14-8(13)9-7(12)6-5-15-11-10-6/h5H,2-4H2,1H3,(H,9,12,13)

Standard InChI Key:  NTLMQMFVZSFMQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   31.8480  -15.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6331  -16.3756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.3155  -16.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9550  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6632  -15.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7438  -16.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9530  -17.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3233  -15.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1120  -16.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6915  -15.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3213  -16.9538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1100  -17.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3193  -17.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1080  -18.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3173  -18.9612    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252742

   S-butyl 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: 245.33

Molecular Weight (Monoisotopic): 245.0293

AlogP: 1.92

#Rotatable Bonds: 4

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: 2.38

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -1.85

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