1H-Imidazole-1-carbothioic acid O-propyl ester hydrochloride

ID: ALA3593796

PubChem CID: 122182173

Max Phase: Preclinical

Molecular Formula: C7H11ClN2OS

Molecular Weight: 170.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC(=S)n1ccnc1.Cl

Standard InChI:  InChI=1S/C7H10N2OS.ClH/c1-2-5-10-7(11)9-4-3-8-6-9;/h3-4,6H,2,5H2,1H3;1H

Standard InChI Key:  CVJHPUZZPNUZJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7952    3.1203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    3.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    3.3761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    6.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
M  END

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: 170.24

Molecular Weight (Monoisotopic): 170.0514

AlogP: 1.44

#Rotatable Bonds: 2

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.98

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.63

Np Likeness Score: -1.14

References

1. Brunhofer-Bolzer G, Gabriel M, Studenik CR, Erker T..  (2015)  Discovery of small molecules with vasodilating characteristics and adjustable hydrolytic behavior.,  23  (15): [PMID:26072172] [10.1016/j.bmc.2015.05.049]

Source

Source(1):

• Scientific Literature