N,N-Diisobutyl-1H-imidazole-carbothioamide hydrochloride

ID: ALA3593959

PubChem CID: 122182287

Max Phase: Preclinical

Molecular Formula: C12H22ClN3S

Molecular Weight: 239.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CN(CC(C)C)C(=S)n1ccnc1.Cl

Standard InChI:  InChI=1S/C12H21N3S.ClH/c1-10(2)7-15(8-11(3)4)12(16)14-6-5-13-9-14;/h5-6,9-11H,7-8H2,1-4H3;1H

Standard InChI Key:  NOTYOXJUWPJJFN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  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
    1.0350    3.3761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    3.5228    0.0000 N   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
   -2.6039    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    3.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    4.7227    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
   -3.6461    5.1703    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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  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: 239.39

Molecular Weight (Monoisotopic): 239.1456

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 21.06

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -1.23

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