1-Phenyl-3-benzylthio-4-cyanopyrazole-5-aminopropyl isothiocyanate

ID: ALA2251236

Chembl Id: CHEMBL2251236

PubChem CID: 76311970

Max Phase: Preclinical

Molecular Formula: C21H19N5S2

Molecular Weight: 405.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(SCc2ccccc2)nn(-c2ccccc2)c1NCCCN=C=S

Standard InChI:  InChI=1S/C21H19N5S2/c22-14-19-20(24-13-7-12-23-16-27)26(18-10-5-2-6-11-18)25-21(19)28-15-17-8-3-1-4-9-17/h1-6,8-11,24H,7,12-13,15H2

Standard InChI Key:  KXIRRNNQYVSBIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251236

   3-Benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-phenylpyrazole-4-carbonitrile

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: 405.55

Molecular Weight (Monoisotopic): 405.1082

AlogP: 4.94

#Rotatable Bonds: 9

Polar Surface Area: 66.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -1.35

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