1-Methyl-3-benzylthio-4-carbethoxypyrazole-5-aminopropyl isothiocyanate

ID: ALA2253358

Chembl Id: CHEMBL2253358

PubChem CID: 76322844

Max Phase: Preclinical

Molecular Formula: C18H22N4O2S2

Molecular Weight: 390.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(SCc2ccccc2)nn(C)c1NCCCN=C=S

Standard InChI:  InChI=1S/C18H22N4O2S2/c1-3-24-18(23)15-16(20-11-7-10-19-13-25)22(2)21-17(15)26-12-14-8-5-4-6-9-14/h4-6,8-9,20H,3,7,10-12H2,1-2H3

Standard InChI Key:  GMWVASJAFUSCBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253358

   Ethyl 3-benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-methylpyrazole-4-carboxylate

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: 390.53

Molecular Weight (Monoisotopic): 390.1184

AlogP: 3.79

#Rotatable Bonds: 10

Polar Surface Area: 68.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.87

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: -1.05

References

1. Wu H, Feng JT, Lin KC, Zhang X..  (2012)  Synthesis and herbicidal activity of substituted pyrazole isothiocyanates.,  17  (10): [PMID:23075815] [10.3390/molecules171012187]

Source

Source(1):

• Scientific Literature