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

ID: ALA2252743

PubChem CID: 11173369

Max Phase: Preclinical

Molecular Formula: C10H15N3O2S2

Molecular Weight: 273.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H15N3O2S2/c1-2-3-4-5-6-16-10(15)11-9(14)8-7-17-13-12-8/h7H,2-6H2,1H3,(H,11,14,15)

Standard InChI Key:  FLLHRWBILQAONL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2446  -20.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297  -21.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121  -21.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516  -21.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598  -20.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404  -21.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496  -22.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199  -21.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086  -21.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881  -20.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179  -22.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066  -22.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159  -23.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046  -23.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139  -24.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026  -24.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -23.7330    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252743

   S-hexyl 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: 273.38

Molecular Weight (Monoisotopic): 273.0606

AlogP: 2.70

#Rotatable Bonds: 6

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: 3.27

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.49

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