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

ID: ALA3593797

PubChem CID: 122182174

Max Phase: Preclinical

Molecular Formula: C8H13ClN2OS

Molecular Weight: 184.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=S)n1ccnc1.Cl

Standard InChI:  InChI=1S/C8H12N2OS.ClH/c1-2-3-6-11-8(12)10-5-4-9-7-10;/h4-5,7H,2-3,6H2,1H3;1H

Standard InChI Key:  OLLQFWVWKQSPEI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.7952    3.4946    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
   -2.6111    7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    7.8714    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
 12 13  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: 184.26

Molecular Weight (Monoisotopic): 184.0670

AlogP: 1.83

#Rotatable Bonds: 3

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: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: -0.91

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