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

ID: ALA2253357

Chembl Id: CHEMBL2253357

PubChem CID: 76315515

Max Phase: Preclinical

Molecular Formula: C16H17N5S2

Molecular Weight: 343.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(SCc2ccccc2)c(C#N)c1NCCCN=C=S

Standard InChI:  InChI=1S/C16H17N5S2/c1-21-15(19-9-5-8-18-12-22)14(10-17)16(20-21)23-11-13-6-3-2-4-7-13/h2-4,6-7,19H,5,8-9,11H2,1H3

Standard InChI Key:  NRVFOTHCYIQTKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253357

   3-Benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-methylpyrazole-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: 343.48

Molecular Weight (Monoisotopic): 343.0925

AlogP: 3.49

#Rotatable Bonds: 8

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: 2.01

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.34

Np Likeness Score: -1.36

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